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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/ZL-e29a2c91/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL-e29a2c91/inputs/seq.fa: 1 curr_seq: _UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCACUAGACAGGCGCUGUUGGUUCACAGGCAUCUUCAUUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -155.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326966 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -222.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.742912 (E_RNA) where: Base-Base interactions energy: -98.413 where: short stacking energy: -89.263 Base-Backbone interact. energy: 1.159 local terms energy: -125.489740 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -218.727901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.727901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.727901 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -94.775 Base-Backbone interact. energy: 0.091 local terms energy: -122.072423 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -198.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.497575 (E_RNA) where: Base-Base interactions energy: -92.240 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.260 local terms energy: -105.997055 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -206.691473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.691473 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -79.844 Base-Backbone interact. energy: 0.363 local terms energy: -98.858438 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -10.701 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -176.502810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.502810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.502810 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -71.910 Base-Backbone interact. energy: 0.757 local terms energy: -105.349581 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -16.225 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -162.552059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.552059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.552059 (E_RNA) where: Base-Base interactions energy: -67.922 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.164 local terms energy: -94.465712 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -158.948140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.948140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.948140 (E_RNA) where: Base-Base interactions energy: -69.757 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.029 local terms energy: -89.162230 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -154.521999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.521999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521999 (E_RNA) where: Base-Base interactions energy: -1.560 where: short stacking energy: -1.560 Base-Backbone interact. energy: -0.000 local terms energy: -152.961965 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -154.195100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.195100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.195100 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -154.913674 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -154.144559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.144559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.144559 (E_RNA) where: Base-Base interactions energy: 0.719 where: short stacking energy: 0.719 Base-Backbone interact. energy: -0.000 local terms energy: -154.863133 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -33.558 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -231.962737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962737 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.679 local terms energy: -128.537465 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -294.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.069518 (E_RNA) where: Base-Base interactions energy: -178.721 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.171 local terms energy: -115.177394 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -263.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.345316 (E_RNA) where: Base-Base interactions energy: -137.633 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.017 local terms energy: -125.695277 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -226.413610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.413610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.413610 (E_RNA) where: Base-Base interactions energy: -115.259 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.159 local terms energy: -110.995559 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -194.681530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.681530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.681530 (E_RNA) where: Base-Base interactions energy: -97.649 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.815 local terms energy: -96.217424 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -178.949706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.949706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.949706 (E_RNA) where: Base-Base interactions energy: -83.168 where: short stacking energy: -58.492 Base-Backbone interact. energy: 0.837 local terms energy: -96.618697 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -169.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.469378 (E_RNA) where: Base-Base interactions energy: -66.463 where: short stacking energy: -62.817 Base-Backbone interact. energy: -0.106 local terms energy: -102.900421 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -151.879457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.879457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.879457 (E_RNA) where: Base-Base interactions energy: -68.291 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.091 local terms energy: -83.497960 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -155.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.910600 (E_RNA) where: Base-Base interactions energy: -77.287 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.639 local terms energy: -77.984124 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: 3.117 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -141.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.301891 (E_RNA) where: Base-Base interactions energy: -56.317 where: short stacking energy: -52.242 Base-Backbone interact. energy: 0.645 local terms energy: -85.630448 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -10.550 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -327.629047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.629047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.629047 (E_RNA) where: Base-Base interactions energy: -196.782 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.241 local terms energy: -129.606393 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -21.695 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -258.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.474149 (E_RNA) where: Base-Base interactions energy: -128.445 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.543 local terms energy: -129.486194 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -21.963 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -274.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.777144 (E_RNA) where: Base-Base interactions energy: -153.326 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.075 local terms energy: -121.376199 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -280.468404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.468404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.468404 (E_RNA) where: Base-Base interactions energy: -165.001 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.179 local terms energy: -115.288055 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -18.921 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -273.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.714078 (E_RNA) where: Base-Base interactions energy: -160.430 where: short stacking energy: -85.049 Base-Backbone interact. energy: 0.095 local terms energy: -113.378482 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.131 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -162.043295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.043295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.043295 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -57.700 Base-Backbone interact. energy: 0.620 local terms energy: -97.869719 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -170.986218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.986218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.986218 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.283 local terms energy: -91.440854 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -13.365 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -157.581829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.581829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.581829 (E_RNA) where: Base-Base interactions energy: -75.977 where: short stacking energy: -51.395 Base-Backbone interact. energy: -1.128 local terms energy: -80.477027 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -139.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.293342 (E_RNA) where: Base-Base interactions energy: -55.606 where: short stacking energy: -46.828 Base-Backbone interact. energy: -0.420 local terms energy: -83.267361 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -1.472 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -141.384611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.384611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.384611 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.796 local terms energy: -95.285457 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -317.177870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.177870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.177870 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -86.837 Base-Backbone interact. energy: -1.829 local terms energy: -124.781219 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -18.363 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -301.046118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.046118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.046118 (E_RNA) where: Base-Base interactions energy: -177.149 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.295 local terms energy: -123.602223 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -28.355 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: 5 Temperature: 1.000000 Total energy: -253.748021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.748021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.748021 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.081 local terms energy: -121.044947 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -257.533282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.533282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.533282 (E_RNA) where: Base-Base interactions energy: -137.525 where: short stacking energy: -70.285 Base-Backbone interact. energy: -2.952 local terms energy: -117.056734 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -22.012 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -322.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.627072 (E_RNA) where: Base-Base interactions energy: -208.340 where: short stacking energy: -91.577 Base-Backbone interact. energy: -0.828 local terms energy: -113.459361 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.488 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -198.314111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.314111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.314111 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.546 local terms energy: -90.066634 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -163.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.761067 (E_RNA) where: Base-Base interactions energy: -81.966 where: short stacking energy: -50.343 Base-Backbone interact. energy: -1.716 local terms energy: -80.079533 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -2.987 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -145.625478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.625478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.625478 (E_RNA) where: Base-Base interactions energy: -59.006 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.393 local terms energy: -86.226414 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.411 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -132.664564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.664564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.664564 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -38.049 Base-Backbone interact. energy: -0.153 local terms energy: -89.045817 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -127.291215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.291215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.291215 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.155 local terms energy: -81.776065 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -5.811 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -328.227427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227427 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -105.026 Base-Backbone interact. energy: 2.131 local terms energy: -119.894687 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -27.669 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -336.288320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.288320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.288320 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.323 local terms energy: -128.666587 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -29.250 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -273.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769529 (E_RNA) where: Base-Base interactions energy: -159.615 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.601 local terms energy: -113.553444 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -234.669781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.669781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.669781 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -78.445 Base-Backbone interact. energy: -1.077 local terms energy: -114.322264 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -23.376 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: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -329.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.220734 (E_RNA) where: Base-Base interactions energy: -211.989 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.641 local terms energy: -116.591049 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -239.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.759323 (E_RNA) where: Base-Base interactions energy: -142.633 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.238 local terms energy: -96.887784 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -155.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.720562 (E_RNA) where: Base-Base interactions energy: -54.713 where: short stacking energy: -49.477 Base-Backbone interact. energy: -1.401 local terms energy: -99.606800 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -139.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.659054 (E_RNA) where: Base-Base interactions energy: -56.136 where: short stacking energy: -47.204 Base-Backbone interact. energy: 0.837 local terms energy: -84.360139 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.435817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.435817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.435817 (E_RNA) where: Base-Base interactions energy: -51.689 where: short stacking energy: -48.002 Base-Backbone interact. energy: -0.808 local terms energy: -86.938419 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -135.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.069591 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -44.831 Base-Backbone interact. energy: 3.173 local terms energy: -89.409128 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -333.466980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.466980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.466980 (E_RNA) where: Base-Base interactions energy: -210.878 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.225 local terms energy: -122.364278 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -12.096 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -327.551107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.551107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.551107 (E_RNA) where: Base-Base interactions energy: -197.203 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.427 local terms energy: -129.921148 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -310.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494095 (E_RNA) where: Base-Base interactions energy: -180.430 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.986 local terms energy: -129.078489 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -297.955461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.955461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.955461 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.655 local terms energy: -111.633672 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -20.267 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -226.148466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148466 (E_RNA) where: Base-Base interactions energy: -120.265 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.255 local terms energy: -105.629421 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -18.569 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -259.213601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.213601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.213601 (E_RNA) where: Base-Base interactions energy: -152.765 where: short stacking energy: -88.351 Base-Backbone interact. energy: 0.381 local terms energy: -106.829214 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -153.883788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.883788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.883788 (E_RNA) where: Base-Base interactions energy: -59.553 where: short stacking energy: -37.193 Base-Backbone interact. energy: -0.370 local terms energy: -93.960870 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -155.797134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.797134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.797134 (E_RNA) where: Base-Base interactions energy: -81.336 where: short stacking energy: -45.413 Base-Backbone interact. energy: 0.432 local terms energy: -74.892599 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -13.363 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -135.326183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.326183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.326183 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -51.903 Base-Backbone interact. energy: -0.194 local terms energy: -80.713280 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.405 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -149.532597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532597 (E_RNA) where: Base-Base interactions energy: -61.911 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.769 local terms energy: -86.851976 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -8.669 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -341.723416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.723416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.723416 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.512 local terms energy: -142.176178 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -325.552063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.552063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552063 (E_RNA) where: Base-Base interactions energy: -194.874 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.382 local terms energy: -130.295857 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -319.371474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.371474 (E_RNA) where: Base-Base interactions energy: -191.237 where: short stacking energy: -89.832 Base-Backbone interact. energy: 0.704 local terms energy: -128.838555 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -316.540921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.540921 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.714 local terms energy: -122.460222 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -275.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.255185 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -56.998 Base-Backbone interact. energy: -1.168 local terms energy: -107.656177 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -12.022 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -200.799097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.799097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.799097 (E_RNA) where: Base-Base interactions energy: -97.219 where: short stacking energy: -55.442 Base-Backbone interact. energy: 1.060 local terms energy: -104.640800 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -164.625328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.625328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625328 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.684 local terms energy: -94.246341 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -137.025054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.025054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025054 (E_RNA) where: Base-Base interactions energy: -58.070 where: short stacking energy: -45.369 Base-Backbone interact. energy: -1.021 local terms energy: -77.934160 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -135.970240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.970240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.970240 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -46.388 Base-Backbone interact. energy: 1.939 local terms energy: -83.323033 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -121.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.610554 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.021 local terms energy: -79.565662 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -3.775 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -357.878551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.878551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878551 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.206 local terms energy: -136.208111 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -353.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207589 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.494 local terms energy: -127.531173 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.625 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -290.720942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720942 (E_RNA) where: Base-Base interactions energy: -179.285 where: short stacking energy: -90.384 Base-Backbone interact. energy: -1.091 local terms energy: -110.344506 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -20.920 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -312.953090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953090 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.065 local terms energy: -115.035977 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -280.679785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.679785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679785 (E_RNA) where: Base-Base interactions energy: -167.669 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.724 local terms energy: -112.286259 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -26.980 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: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -200.776533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.776533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.776533 (E_RNA) where: Base-Base interactions energy: -109.399 where: short stacking energy: -57.913 Base-Backbone interact. energy: 0.575 local terms energy: -91.952913 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -13.463 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -159.579100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.579100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.579100 (E_RNA) where: Base-Base interactions energy: -69.617 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.919 local terms energy: -89.043284 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -2.367 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -172.781385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.781385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.781385 (E_RNA) where: Base-Base interactions energy: -88.919 where: short stacking energy: -58.678 Base-Backbone interact. energy: -2.353 local terms energy: -81.509305 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -131.341441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.341441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.341441 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -51.664 Base-Backbone interact. energy: 3.059 local terms energy: -82.546682 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -129.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.790189 (E_RNA) where: Base-Base interactions energy: -41.145 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.375 local terms energy: -88.270149 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.843 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -371.664703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.664703 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.898 local terms energy: -131.693648 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -342.203618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.203618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203618 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -106.194 Base-Backbone interact. energy: -1.097 local terms energy: -126.097955 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -26.775 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -320.808877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.808877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.808877 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.444 local terms energy: -124.553288 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -21.005 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -295.014764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.014764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.014764 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.452 local terms energy: -113.399267 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -19.021 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: 10 Temperature: 1.100000 Total energy: -262.133919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133919 (E_RNA) where: Base-Base interactions energy: -164.505 where: short stacking energy: -71.574 Base-Backbone interact. energy: -1.017 local terms energy: -96.612050 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -182.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.201869 (E_RNA) where: Base-Base interactions energy: -94.223 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.216 local terms energy: -87.762607 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -192.465347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.465347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.465347 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -57.113 Base-Backbone interact. energy: -0.275 local terms energy: -96.314018 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -158.961678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.961678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.961678 (E_RNA) where: Base-Base interactions energy: -61.941 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.343 local terms energy: -96.677742 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -129.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.813712 (E_RNA) where: Base-Base interactions energy: -55.868 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.606 local terms energy: -73.339774 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.442 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -122.153074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.153074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.153074 (E_RNA) where: Base-Base interactions energy: -44.392 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.620 local terms energy: -77.141453 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -13.610 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -343.269264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.269264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.269264 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.608 local terms energy: -130.564687 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -23.573 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -349.549469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.549469 (E_RNA) where: Base-Base interactions energy: -224.792 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.117 local terms energy: -124.640061 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -29.069 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -323.950893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.950893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.950893 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -105.797 Base-Backbone interact. energy: -1.346 local terms energy: -132.635415 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -305.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.749045 (E_RNA) where: Base-Base interactions energy: -183.924 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.338 local terms energy: -121.487302 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -22.843 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -284.162851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.162851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.162851 (E_RNA) where: Base-Base interactions energy: -179.375 where: short stacking energy: -87.290 Base-Backbone interact. energy: -0.470 local terms energy: -104.318412 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -191.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.194852 (E_RNA) where: Base-Base interactions energy: -88.913 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.644 local terms energy: -101.638212 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -164.323829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.323829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.323829 (E_RNA) where: Base-Base interactions energy: -78.861 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.219 local terms energy: -85.243345 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -174.309044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.309044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.309044 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.259 local terms energy: -93.263933 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -132.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.316743 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -37.351 Base-Backbone interact. energy: -0.189 local terms energy: -84.120458 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -128.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.876724 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -45.250 Base-Backbone interact. energy: 2.209 local terms energy: -85.710605 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.535 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: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -388.219148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219148 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.481 local terms energy: -129.397869 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -35.507 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -346.152584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.152584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.152584 (E_RNA) where: Base-Base interactions energy: -207.374 where: short stacking energy: -99.971 Base-Backbone interact. energy: 0.057 local terms energy: -138.835642 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -302.188097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.188097 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.941 local terms energy: -112.966549 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -20.282 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -306.444434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.444434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.444434 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.520 local terms energy: -118.558745 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -25.021 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -243.158843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.158843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.158843 (E_RNA) where: Base-Base interactions energy: -151.074 where: short stacking energy: -58.996 Base-Backbone interact. energy: -1.331 local terms energy: -90.754333 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -237.734113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734113 (E_RNA) where: Base-Base interactions energy: -135.780 where: short stacking energy: -70.104 Base-Backbone interact. energy: -1.640 local terms energy: -100.314658 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -9.398 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: 12 Temperature: 1.200000 Total energy: -169.024873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.024873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.024873 (E_RNA) where: Base-Base interactions energy: -87.595 where: short stacking energy: -42.801 Base-Backbone interact. energy: 0.851 local terms energy: -82.281272 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -161.272074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.272074 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -56.696 Base-Backbone interact. energy: 0.298 local terms energy: -93.067646 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -133.214096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.214096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.214096 (E_RNA) where: Base-Base interactions energy: -62.307 where: short stacking energy: -45.122 Base-Backbone interact. energy: -0.136 local terms energy: -70.771242 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -126.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.901711 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.649 local terms energy: -71.652726 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -378.857678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857678 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.178 local terms energy: -139.612939 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.244 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -354.054980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054980 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -117.816 Base-Backbone interact. energy: 0.822 local terms energy: -142.964889 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -307.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.945934 (E_RNA) where: Base-Base interactions energy: -185.588 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.866 local terms energy: -121.491446 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -338.389864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.389864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.389864 (E_RNA) where: Base-Base interactions energy: -214.567 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.229 local terms energy: -123.593248 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -25.093 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -276.300023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.300023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.300023 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -82.502 Base-Backbone interact. energy: 2.113 local terms energy: -107.039678 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -9.428 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: 13 Temperature: 1.150000 Total energy: -170.037342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.037342 (E_RNA) where: Base-Base interactions energy: -79.281 where: short stacking energy: -67.514 Base-Backbone interact. energy: 1.067 local terms energy: -91.822854 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -227.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266224 (E_RNA) where: Base-Base interactions energy: -117.710 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.552 local terms energy: -109.004440 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -20.849 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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -151.920647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920647 (E_RNA) where: Base-Base interactions energy: -70.688 where: short stacking energy: -46.976 Base-Backbone interact. energy: -0.301 local terms energy: -80.931618 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -157.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.957761 (E_RNA) where: Base-Base interactions energy: -67.185 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.178 local terms energy: -90.594260 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -8.845 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -130.854970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.854970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.854970 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -40.388 Base-Backbone interact. energy: 0.567 local terms energy: -84.422578 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -14.688 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -391.567456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567456 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.000 local terms energy: -145.080319 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -373.719767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.719767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719767 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.145 local terms energy: -131.288603 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -361.296549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.296549 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -104.050 Base-Backbone interact. energy: -1.087 local terms energy: -126.664485 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -27.433 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -299.649935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.649935 (E_RNA) where: Base-Base interactions energy: -182.020 where: short stacking energy: -81.605 Base-Backbone interact. energy: -1.813 local terms energy: -115.816411 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -290.427350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.427350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.427350 (E_RNA) where: Base-Base interactions energy: -186.471 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.515 local terms energy: -103.441142 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -22.606 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -170.305933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305933 (E_RNA) where: Base-Base interactions energy: -76.975 where: short stacking energy: -66.238 Base-Backbone interact. energy: 1.485 local terms energy: -94.816104 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.492 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: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -222.245393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.245393 (E_RNA) where: Base-Base interactions energy: -129.809 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.457 local terms energy: -91.979438 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -10.874 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -218.374433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.374433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.374433 (E_RNA) where: Base-Base interactions energy: -109.763 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.142 local terms energy: -108.469933 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -134.476230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.476230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.476230 (E_RNA) where: Base-Base interactions energy: -61.537 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.282 local terms energy: -72.657606 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: 2.929 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -134.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776472 (E_RNA) where: Base-Base interactions energy: -45.794 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.072 local terms energy: -88.910622 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: 0.850 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -350.652698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652698 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.074 local terms energy: -129.867080 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -15.389 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -352.462489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.462489 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -101.728 Base-Backbone interact. energy: -1.082 local terms energy: -126.893042 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -32.171 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -371.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832844 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -113.178 Base-Backbone interact. energy: -1.447 local terms energy: -136.039279 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -339.687792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.687792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.687792 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.158 local terms energy: -126.836227 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -310.523182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.523182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.523182 (E_RNA) where: Base-Base interactions energy: -187.534 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.199 local terms energy: -122.790053 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -29.771 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -257.158413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.158413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158413 (E_RNA) where: Base-Base interactions energy: -146.061 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.414 local terms energy: -110.683663 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -169.767899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.767899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.767899 (E_RNA) where: Base-Base interactions energy: -79.827 where: short stacking energy: -75.033 Base-Backbone interact. energy: -0.228 local terms energy: -89.713230 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -191.496645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.496645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.496645 (E_RNA) where: Base-Base interactions energy: -105.011 where: short stacking energy: -70.880 Base-Backbone interact. energy: 0.839 local terms energy: -87.324628 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -149.867606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.867606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.867606 (E_RNA) where: Base-Base interactions energy: -79.257 where: short stacking energy: -41.445 Base-Backbone interact. energy: -1.406 local terms energy: -69.204426 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: 5.865 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -124.585476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.585476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.585476 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.672 local terms energy: -68.487925 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -378.657983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.657983 (E_RNA) where: Base-Base interactions energy: -240.172 where: short stacking energy: -125.052 Base-Backbone interact. energy: -1.000 local terms energy: -137.485817 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -346.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.385207 (E_RNA) where: Base-Base interactions energy: -216.038 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.326 local terms energy: -130.021506 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -368.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715416 (E_RNA) where: Base-Base interactions energy: -238.572 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.208 local terms energy: -129.935623 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -352.657627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.657627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.657627 (E_RNA) where: Base-Base interactions energy: -230.357 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.552 local terms energy: -121.749037 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -30.886 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -274.984182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984182 (E_RNA) where: Base-Base interactions energy: -159.549 where: short stacking energy: -89.487 Base-Backbone interact. energy: 0.151 local terms energy: -115.586909 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -18.661 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -281.352124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.352124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.352124 (E_RNA) where: Base-Base interactions energy: -171.499 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.072 local terms energy: -109.781058 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -169.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.546103 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -64.075 Base-Backbone interact. energy: 0.080 local terms energy: -98.124971 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -151.650592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.650592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.650592 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -45.194 Base-Backbone interact. energy: 1.108 local terms energy: -88.078563 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -144.069475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.069475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.069475 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.073 local terms energy: -76.181831 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -134.128742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.128742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128742 (E_RNA) where: Base-Base interactions energy: -55.696 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.425 local terms energy: -78.007052 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -385.511875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511875 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.033 local terms energy: -146.268815 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -354.954829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954829 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -113.103 Base-Backbone interact. energy: -0.165 local terms energy: -125.977331 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -349.341922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.341922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.341922 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.133 local terms energy: -118.846667 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -24.399 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -356.740849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.740849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.740849 (E_RNA) where: Base-Base interactions energy: -239.380 where: short stacking energy: -95.286 Base-Backbone interact. energy: 0.685 local terms energy: -118.045799 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -24.752 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -292.850258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.850258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.850258 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -79.507 Base-Backbone interact. energy: -1.526 local terms energy: -110.896870 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -308.320913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.320913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.320913 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.638 local terms energy: -114.732830 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -23.759 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -151.023147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.023147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.023147 (E_RNA) where: Base-Base interactions energy: -50.913 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.334 local terms energy: -99.776358 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -7.874 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -133.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.067885 (E_RNA) where: Base-Base interactions energy: -50.463 where: short stacking energy: -46.493 Base-Backbone interact. energy: 0.483 local terms energy: -83.087818 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -17.350 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -129.268716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.268716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.268716 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.330 local terms energy: -82.537937 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -125.936467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.936467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.936467 (E_RNA) where: Base-Base interactions energy: -43.165 where: short stacking energy: -33.622 Base-Backbone interact. energy: 0.170 local terms energy: -82.941391 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -377.694185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.694185 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -121.707 Base-Backbone interact. energy: 0.305 local terms energy: -139.253736 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -363.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.476265 (E_RNA) where: Base-Base interactions energy: -227.664 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.143 local terms energy: -135.669917 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -339.381027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.381027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.381027 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.496 local terms energy: -127.072743 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -358.224748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.224748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.224748 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -111.082 Base-Backbone interact. energy: -1.429 local terms energy: -122.722265 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -303.350691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.350691 (E_RNA) where: Base-Base interactions energy: -190.780 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.263 local terms energy: -112.307558 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -323.411479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411479 (E_RNA) where: Base-Base interactions energy: -193.653 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.491 local terms energy: -129.267585 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.694 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -151.125825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.125825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.125825 (E_RNA) where: Base-Base interactions energy: -62.730 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.231 local terms energy: -88.164315 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -139.033949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.033949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.033949 (E_RNA) where: Base-Base interactions energy: -64.719 where: short stacking energy: -40.447 Base-Backbone interact. energy: -1.000 local terms energy: -73.315549 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: 8.352 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -133.491231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.491231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.491231 (E_RNA) where: Base-Base interactions energy: -45.162 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.334 local terms energy: -87.995667 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: 4.056 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -121.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.576211 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -36.199 Base-Backbone interact. energy: -2.501 local terms energy: -76.861850 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 1.056 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -391.309500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.309500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.309500 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.059 local terms energy: -147.640672 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -373.605249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.605249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.605249 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.243 local terms energy: -127.247549 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -26.713 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -348.304448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.304448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.304448 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.035 local terms energy: -126.456079 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -29.247 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: 19 Temperature: 1.050000 Total energy: -295.100287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.100287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100287 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.222 local terms energy: -110.204607 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -340.818761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.818761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.818761 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.048 local terms energy: -114.038569 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -22.690 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -284.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.999794 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.737 local terms energy: -112.807395 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -171.270039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.270039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.270039 (E_RNA) where: Base-Base interactions energy: -72.110 where: short stacking energy: -61.738 Base-Backbone interact. energy: -1.691 local terms energy: -97.469031 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -176.872257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.872257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.872257 (E_RNA) where: Base-Base interactions energy: -81.173 where: short stacking energy: -64.421 Base-Backbone interact. energy: 1.541 local terms energy: -97.240194 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -160.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.572681 (E_RNA) where: Base-Base interactions energy: -82.269 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.274 local terms energy: -78.029277 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -138.924136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.924136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.924136 (E_RNA) where: Base-Base interactions energy: -53.343 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.267 local terms energy: -85.314348 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -2.849 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -375.343652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343652 (E_RNA) where: Base-Base interactions energy: -237.442 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.095 local terms energy: -137.806676 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -365.185547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.185547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185547 (E_RNA) where: Base-Base interactions energy: -231.647 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.470 local terms energy: -134.008644 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -341.012165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.012165 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.074 local terms energy: -132.817808 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -303.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128565 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.334 local terms energy: -100.137032 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.696 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -340.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.697641 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.370 local terms energy: -125.687588 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -295.156786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.156786 (E_RNA) where: Base-Base interactions energy: -188.063 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.088 local terms energy: -107.005306 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -159.230145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.230145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230145 (E_RNA) where: Base-Base interactions energy: -68.052 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.421 local terms energy: -90.756866 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -169.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.135899 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -49.702 Base-Backbone interact. energy: 3.116 local terms energy: -86.414559 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -8.742 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -139.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822688 (E_RNA) where: Base-Base interactions energy: -50.291 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.369 local terms energy: -89.162316 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -7.596 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -150.190430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.190430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.190430 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -42.997 Base-Backbone interact. energy: -0.755 local terms energy: -76.755549 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -0.563 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -376.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.486211 (E_RNA) where: Base-Base interactions energy: -233.023 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.047 local terms energy: -143.416325 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.200 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -351.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.726519 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.285 local terms energy: -135.474531 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.200 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -358.805891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.805891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.805891 (E_RNA) where: Base-Base interactions energy: -226.262 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.140 local terms energy: -132.403849 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -330.140590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.140590 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.102 local terms energy: -121.051277 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -23.481 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -317.230607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.230607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.230607 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.399 local terms energy: -117.469125 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -277.646123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646123 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.134 local terms energy: -100.037044 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -170.852996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.852996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.852996 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.073 local terms energy: -103.949185 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.340 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -169.169778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.169778 (E_RNA) where: Base-Base interactions energy: -84.337 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.457 local terms energy: -84.376220 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.485 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -147.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.092175 (E_RNA) where: Base-Base interactions energy: -60.374 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.393 local terms energy: -86.325364 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -129.609838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.609838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.609838 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -33.740 Base-Backbone interact. energy: -1.071 local terms energy: -74.516927 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: 6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -373.073927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.073927 (E_RNA) where: Base-Base interactions energy: -229.730 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.393 local terms energy: -142.951744 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -358.099695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.099695 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.980 local terms energy: -131.632157 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -348.274332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.274332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.274332 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -91.813 Base-Backbone interact. energy: -1.288 local terms energy: -125.336779 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -335.674433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.674433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.674433 (E_RNA) where: Base-Base interactions energy: -211.115 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.267 local terms energy: -124.292462 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -30.327 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -315.063815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.063815 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -95.289 Base-Backbone interact. energy: 0.620 local terms energy: -102.493160 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -289.224217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.224217 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -97.277 Base-Backbone interact. energy: -0.172 local terms energy: -112.848412 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -145.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.365755 (E_RNA) where: Base-Base interactions energy: -58.465 where: short stacking energy: -44.772 Base-Backbone interact. energy: 1.718 local terms energy: -88.618020 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -149.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.634115 (E_RNA) where: Base-Base interactions energy: -63.471 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.156 local terms energy: -86.006424 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -142.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.878411 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -48.939 Base-Backbone interact. energy: 0.313 local terms energy: -82.941316 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -120.781875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781875 (E_RNA) where: Base-Base interactions energy: -53.973 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.705 local terms energy: -66.103684 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: 5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -375.870707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.870707 (E_RNA) where: Base-Base interactions energy: -241.448 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.230 local terms energy: -134.192995 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -373.754877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754877 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.070 local terms energy: -132.669773 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -365.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025107 (E_RNA) where: Base-Base interactions energy: -237.571 where: short stacking energy: -99.984 Base-Backbone interact. energy: -1.763 local terms energy: -125.690945 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -27.439 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -325.296862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.296862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.296862 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -95.068 Base-Backbone interact. energy: -0.175 local terms energy: -119.078258 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -324.697911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.697911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697911 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.351 local terms energy: -127.981940 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -32.341 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -282.945050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945050 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.244 local terms energy: -106.831405 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.873 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -172.466300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.466300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.466300 (E_RNA) where: Base-Base interactions energy: -73.992 where: short stacking energy: -52.558 Base-Backbone interact. energy: 4.431 local terms energy: -102.905316 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -10.350 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -159.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.288317 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -39.618 Base-Backbone interact. energy: 0.430 local terms energy: -84.523905 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -142.692626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.692626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.692626 (E_RNA) where: Base-Base interactions energy: -53.180 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.528 local terms energy: -88.984812 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -130.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.594779 (E_RNA) where: Base-Base interactions energy: -53.088 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.453 local terms energy: -77.053268 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -385.811817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811817 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.354 local terms energy: -144.709741 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.525 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -371.264808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264808 (E_RNA) where: Base-Base interactions energy: -234.057 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.797 local terms energy: -136.410601 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -342.253042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253042 (E_RNA) where: Base-Base interactions energy: -217.539 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.342 local terms energy: -124.371884 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -352.733380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733380 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.094 local terms energy: -122.863181 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -22.268 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -306.948432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948432 (E_RNA) where: Base-Base interactions energy: -215.949 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.128 local terms energy: -90.870986 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -261.391595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.391595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.391595 (E_RNA) where: Base-Base interactions energy: -154.112 where: short stacking energy: -85.530 Base-Backbone interact. energy: -2.050 local terms energy: -105.229745 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -163.975833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.975833 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -53.050 Base-Backbone interact. energy: -0.423 local terms energy: -84.391141 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.459 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -145.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.114072 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -45.076 Base-Backbone interact. energy: -1.620 local terms energy: -92.530200 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -136.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.047331 (E_RNA) where: Base-Base interactions energy: -45.682 where: short stacking energy: -46.270 Base-Backbone interact. energy: -0.182 local terms energy: -90.184009 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -131.637004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.637004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.637004 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.565 local terms energy: -81.076344 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -11.139 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -385.834140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.834140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834140 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.031 local terms energy: -142.611327 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -366.929314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.929314 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.105 local terms energy: -137.005837 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -365.222790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.222790 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.110 local terms energy: -136.216963 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -340.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.185626 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -109.900 Base-Backbone interact. energy: 0.425 local terms energy: -131.329917 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -322.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744257 (E_RNA) where: Base-Base interactions energy: -208.648 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.588 local terms energy: -113.508204 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -27.822 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -224.413482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413482 (E_RNA) where: Base-Base interactions energy: -108.038 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.392 local terms energy: -115.983854 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -14.156 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -179.879103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.879103 (E_RNA) where: Base-Base interactions energy: -78.038 where: short stacking energy: -77.082 Base-Backbone interact. energy: 0.949 local terms energy: -102.789694 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -164.418377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.418377 (E_RNA) where: Base-Base interactions energy: -77.928 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.723 local terms energy: -85.767749 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -9.237 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -134.542209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.542209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.542209 (E_RNA) where: Base-Base interactions energy: -46.320 where: short stacking energy: -43.921 Base-Backbone interact. energy: -1.363 local terms energy: -86.858968 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -156.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.243255 (E_RNA) where: Base-Base interactions energy: -76.131 where: short stacking energy: -50.986 Base-Backbone interact. energy: 1.838 local terms energy: -81.949885 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -375.034727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.034727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.034727 (E_RNA) where: Base-Base interactions energy: -238.254 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.357 local terms energy: -136.423593 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -34.075 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -370.915190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915190 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.298 local terms energy: -139.535252 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -339.145466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.145466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.145466 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -98.319 Base-Backbone interact. energy: -1.414 local terms energy: -131.618823 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -27.035 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: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -336.815899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.815899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.815899 (E_RNA) where: Base-Base interactions energy: -235.223 where: short stacking energy: -104.821 Base-Backbone interact. energy: -1.817 local terms energy: -99.776081 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -25.535 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -334.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529461 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.087 local terms energy: -115.773968 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -29.324 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -207.675491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.675491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.675491 (E_RNA) where: Base-Base interactions energy: -102.992 where: short stacking energy: -60.897 Base-Backbone interact. energy: 1.153 local terms energy: -105.836949 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -14.845 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -158.401858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.401858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.401858 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -49.098 Base-Backbone interact. energy: -0.606 local terms energy: -82.410722 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -6.918 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -179.597850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.597850 (E_RNA) where: Base-Base interactions energy: -87.446 where: short stacking energy: -62.301 Base-Backbone interact. energy: 0.940 local terms energy: -93.092727 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -10.293 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -138.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.094285 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.801 local terms energy: -82.017963 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -16.434 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -123.855796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.855796 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -35.455 Base-Backbone interact. energy: -0.168 local terms energy: -84.614141 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: 3.449 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -372.034509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.034509 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.684 local terms energy: -133.338504 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -34.914 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -371.904048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.904048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.904048 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -103.683 Base-Backbone interact. energy: -1.070 local terms energy: -132.249079 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -355.494348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.494348 (E_RNA) where: Base-Base interactions energy: -238.165 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.143 local terms energy: -117.186327 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -326.799845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.799845 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -93.928 Base-Backbone interact. energy: 0.862 local terms energy: -117.221202 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -340.032580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.032580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.032580 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.925 local terms energy: -119.381551 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -178.545369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.545369 (E_RNA) where: Base-Base interactions energy: -77.075 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.892 local terms energy: -100.578047 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -4.785 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -188.461900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.461900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.461900 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -60.286 Base-Backbone interact. energy: -1.357 local terms energy: -95.294783 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -11.368 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -183.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.253122 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.112 local terms energy: -94.158740 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -12.486 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -136.991906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.991906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.991906 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -25.475 Base-Backbone interact. energy: 0.260 local terms energy: -88.178750 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.275 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -136.873150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.873150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873150 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.779 local terms energy: -93.239494 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.076087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.076087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076087 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.217 local terms energy: -134.837224 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -347.471900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.471900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471900 (E_RNA) where: Base-Base interactions energy: -222.277 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.740 local terms energy: -124.454876 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -338.444296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.444296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444296 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.030 local terms energy: -127.950201 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -337.593364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.593364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.593364 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.049 local terms energy: -127.021045 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -305.481693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.481693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.481693 (E_RNA) where: Base-Base interactions energy: -187.544 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.484 local terms energy: -117.453730 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -181.299355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.299355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.299355 (E_RNA) where: Base-Base interactions energy: -82.934 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.068 local terms energy: -98.297905 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -215.972730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.972730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.972730 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -79.709 Base-Backbone interact. energy: -1.116 local terms energy: -91.169928 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -148.811516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.811516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.811516 (E_RNA) where: Base-Base interactions energy: -57.942 where: short stacking energy: -57.251 Base-Backbone interact. energy: 0.217 local terms energy: -91.086602 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -14.790 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -145.370132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.370132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.370132 (E_RNA) where: Base-Base interactions energy: -57.397 where: short stacking energy: -39.229 Base-Backbone interact. energy: 1.283 local terms energy: -89.256413 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -130.021529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.021529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.021529 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -54.353 Base-Backbone interact. energy: -0.088 local terms energy: -75.581003 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -400.840889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.840889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.840889 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.249 local terms energy: -143.226838 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -38.848 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: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -386.037593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.037593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.037593 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.197 local terms energy: -129.047312 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -348.617924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617924 (E_RNA) where: Base-Base interactions energy: -230.274 where: short stacking energy: -114.550 Base-Backbone interact. energy: 1.866 local terms energy: -120.210109 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -27.781 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -350.087449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.087449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.087449 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.436 local terms energy: -129.057468 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.527 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -302.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.849923 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -92.551 Base-Backbone interact. energy: 0.263 local terms energy: -113.777863 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -278.643170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.643170 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.282 local terms energy: -98.213057 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -149.494894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.494894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.494894 (E_RNA) where: Base-Base interactions energy: -61.878 where: short stacking energy: -62.035 Base-Backbone interact. energy: -1.414 local terms energy: -86.202204 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -172.238180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.238180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.238180 (E_RNA) where: Base-Base interactions energy: -71.506 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.252 local terms energy: -100.479839 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -131.114096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.114096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.114096 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.786 local terms energy: -85.673843 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -121.223950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.223950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.223950 (E_RNA) where: Base-Base interactions energy: -48.085 where: short stacking energy: -45.975 Base-Backbone interact. energy: 0.126 local terms energy: -73.265409 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -1.713 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -392.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.071372 (E_RNA) where: Base-Base interactions energy: -261.666 where: short stacking energy: -125.634 Base-Backbone interact. energy: 0.156 local terms energy: -130.560630 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -35.158 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -384.423530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.423530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.423530 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -112.639 Base-Backbone interact. energy: 0.335 local terms energy: -129.636691 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -34.020 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -360.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.150489 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -93.237 Base-Backbone interact. energy: -0.414 local terms energy: -129.256183 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -326.133566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.133566 (E_RNA) where: Base-Base interactions energy: -210.678 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.360 local terms energy: -115.095031 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -308.477556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.477556 (E_RNA) where: Base-Base interactions energy: -190.202 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.074 local terms energy: -118.201688 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -311.472367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.472367 (E_RNA) where: Base-Base interactions energy: -198.488 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.550 local terms energy: -112.434886 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -152.184756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.184756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.184756 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.412 local terms energy: -90.957723 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -169.861943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.861943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.861943 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -42.556 Base-Backbone interact. energy: -1.939 local terms energy: -87.408592 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -5.271 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -182.471730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.471730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.471730 (E_RNA) where: Base-Base interactions energy: -89.968 where: short stacking energy: -55.959 Base-Backbone interact. energy: -2.295 local terms energy: -90.208150 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -8.855 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -135.606936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.606936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.606936 (E_RNA) where: Base-Base interactions energy: -43.991 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.108 local terms energy: -91.507906 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.336 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -382.494586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494586 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.489 local terms energy: -126.807732 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -393.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.653880 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.858 local terms energy: -127.766645 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -367.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195398 (E_RNA) where: Base-Base interactions energy: -236.937 where: short stacking energy: -104.800 Base-Backbone interact. energy: -2.791 local terms energy: -127.467216 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -33.440 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -330.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950050 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.447 local terms energy: -109.898100 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -292.938309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.938309 (E_RNA) where: Base-Base interactions energy: -177.259 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.125 local terms energy: -115.553510 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -19.520 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -333.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445914 (E_RNA) where: Base-Base interactions energy: -214.347 where: short stacking energy: -116.023 Base-Backbone interact. energy: 1.581 local terms energy: -120.680191 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -158.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.807830 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -54.144 Base-Backbone interact. energy: 0.400 local terms energy: -102.087603 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -14.295 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -201.104481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.104481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.104481 (E_RNA) where: Base-Base interactions energy: -104.347 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.076 local terms energy: -96.681579 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -164.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.984472 (E_RNA) where: Base-Base interactions energy: -95.234 where: short stacking energy: -57.635 Base-Backbone interact. energy: 1.522 local terms energy: -71.271986 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.709 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -171.528084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.528084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.528084 (E_RNA) where: Base-Base interactions energy: -89.327 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.453 local terms energy: -81.747783 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -409.618556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.618556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.618556 (E_RNA) where: Base-Base interactions energy: -264.972 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.356 local terms energy: -144.290341 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -377.053418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053418 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.382 local terms energy: -132.272965 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -345.394692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.394692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.394692 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -119.290 Base-Backbone interact. energy: -2.449 local terms energy: -118.687831 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -344.934740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934740 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -92.632 Base-Backbone interact. energy: 0.006 local terms energy: -116.694773 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -328.764146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.764146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.764146 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -103.826 Base-Backbone interact. energy: 2.177 local terms energy: -127.610488 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -292.096448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.096448 (E_RNA) where: Base-Base interactions energy: -178.769 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.727 local terms energy: -112.600882 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -23.275 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -147.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.742574 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.225 local terms energy: -84.685072 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -155.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.554838 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -54.646 Base-Backbone interact. energy: 1.956 local terms energy: -90.149999 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -142.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.308241 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -38.873 Base-Backbone interact. energy: 0.035 local terms energy: -88.848614 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -131.190663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.190663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.190663 (E_RNA) where: Base-Base interactions energy: -47.176 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.356 local terms energy: -83.658788 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -406.811422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.811422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.811422 (E_RNA) where: Base-Base interactions energy: -283.364 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.216 local terms energy: -123.230607 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -32.279 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -386.738388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.738388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738388 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.743 local terms energy: -135.479206 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -333.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.551176 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.609 local terms energy: -128.382993 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.593 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -337.186437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.186437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.186437 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.454 local terms energy: -121.322503 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -25.040 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -338.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721694 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -96.127 Base-Backbone interact. energy: -0.406 local terms energy: -115.222132 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -22.641 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -292.706721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.706721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.706721 (E_RNA) where: Base-Base interactions energy: -180.004 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.200 local terms energy: -112.502217 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -140.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.382290 (E_RNA) where: Base-Base interactions energy: -61.542 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.345 local terms energy: -78.495234 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -10.078 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -176.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.425543 (E_RNA) where: Base-Base interactions energy: -86.460 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.725 local terms energy: -89.240862 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -7.276 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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -162.428085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.428085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.428085 (E_RNA) where: Base-Base interactions energy: -69.306 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.274 local terms energy: -92.848216 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -9.950 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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -124.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.453804 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.894 local terms energy: -82.634900 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -9.942 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -406.830290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.830290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.830290 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.095 local terms energy: -130.656021 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.415 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -410.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.090974 (E_RNA) where: Base-Base interactions energy: -273.350 where: short stacking energy: -126.216 Base-Backbone interact. energy: -1.098 local terms energy: -135.643642 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -360.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.656936 (E_RNA) where: Base-Base interactions energy: -223.724 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.398 local terms energy: -136.535261 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -325.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.124670 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -84.670 Base-Backbone interact. energy: -0.822 local terms energy: -108.928833 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -22.022 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -316.549977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.549977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.549977 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.303 local terms energy: -123.322495 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -336.349812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.349812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.349812 (E_RNA) where: Base-Base interactions energy: -217.524 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.789 local terms energy: -118.036472 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -12.700 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -194.248177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.248177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.248177 (E_RNA) where: Base-Base interactions energy: -93.592 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.711 local terms energy: -99.944597 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -9.579 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -142.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.097561 (E_RNA) where: Base-Base interactions energy: -48.571 where: short stacking energy: -44.090 Base-Backbone interact. energy: -0.421 local terms energy: -93.105460 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.672 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -137.639931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639931 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.240 local terms energy: -77.363910 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.832620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.832620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.832620 (E_RNA) where: Base-Base interactions energy: -50.596 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.303 local terms energy: -79.934310 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: 1.056 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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -413.610784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.610784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.610784 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.010 local terms energy: -139.346328 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -416.242258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.242258 (E_RNA) where: Base-Base interactions energy: -278.794 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.292 local terms energy: -137.156087 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -361.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.673941 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -109.489 Base-Backbone interact. energy: -1.250 local terms energy: -134.364279 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -360.367323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.367323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.367323 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -110.968 Base-Backbone interact. energy: -0.105 local terms energy: -129.675318 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -29.075 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -302.086911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.086911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.086911 (E_RNA) where: Base-Base interactions energy: -180.832 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.109 local terms energy: -121.146495 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -290.498672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.498672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498672 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.173 local terms energy: -108.930490 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -20.566 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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -187.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.729307 (E_RNA) where: Base-Base interactions energy: -94.603 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.222 local terms energy: -92.904066 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -143.202182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.202182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.202182 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.186 local terms energy: -90.671312 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -137.011905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.011905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.011905 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -35.395 Base-Backbone interact. energy: -0.181 local terms energy: -90.686074 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -150.842590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842590 (E_RNA) where: Base-Base interactions energy: -76.098 where: short stacking energy: -44.867 Base-Backbone interact. energy: 1.971 local terms energy: -76.716260 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -430.497099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.497099 (E_RNA) where: Base-Base interactions energy: -288.172 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.140 local terms energy: -142.184335 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -411.193723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.193723 (E_RNA) where: Base-Base interactions energy: -273.809 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.007 local terms energy: -137.377620 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.925 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -392.008089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.008089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.008089 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -127.593 Base-Backbone interact. energy: -1.537 local terms energy: -129.909192 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -350.064802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064802 (E_RNA) where: Base-Base interactions energy: -214.898 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.636 local terms energy: -134.530913 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -303.172341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.172341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172341 (E_RNA) where: Base-Base interactions energy: -180.121 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.941 local terms energy: -122.110046 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -29.796 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -299.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.752796 (E_RNA) where: Base-Base interactions energy: -184.159 where: short stacking energy: -93.403 Base-Backbone interact. energy: -0.110 local terms energy: -115.483476 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -166.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.786054 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.153 local terms energy: -96.229318 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -158.279070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.279070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.279070 (E_RNA) where: Base-Base interactions energy: -80.997 where: short stacking energy: -49.601 Base-Backbone interact. energy: -0.272 local terms energy: -77.010060 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -2.786 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -150.848846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.848846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.848846 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.067 local terms energy: -84.301134 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -5.372 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -152.896654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.896654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.896654 (E_RNA) where: Base-Base interactions energy: -73.937 where: short stacking energy: -44.569 Base-Backbone interact. energy: 1.715 local terms energy: -80.674517 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -433.712962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.712962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.712962 (E_RNA) where: Base-Base interactions energy: -296.975 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.190 local terms energy: -136.548092 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -435.988200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.988200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.988200 (E_RNA) where: Base-Base interactions energy: -297.724 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.004 local terms energy: -138.260214 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -367.344015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344015 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -108.603 Base-Backbone interact. energy: -0.326 local terms energy: -121.749669 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -346.272640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.272640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.272640 (E_RNA) where: Base-Base interactions energy: -223.918 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.738 local terms energy: -121.616085 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -22.726 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -319.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.491395 (E_RNA) where: Base-Base interactions energy: -207.181 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.209 local terms energy: -112.101729 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -25.912 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -296.085055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085055 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -93.724 Base-Backbone interact. energy: 0.266 local terms energy: -123.155982 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -26.915 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -180.580628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.580628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.580628 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.210 local terms energy: -95.054981 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -188.158502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158502 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -61.810 Base-Backbone interact. energy: -1.580 local terms energy: -80.903204 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -130.876502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.876502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.876502 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -43.299 Base-Backbone interact. energy: 1.631 local terms energy: -85.341626 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -143.198812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.198812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.198812 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -33.917 Base-Backbone interact. energy: -2.025 local terms energy: -71.036948 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -448.319104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.319104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319104 (E_RNA) where: Base-Base interactions energy: -297.548 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.712 local terms energy: -150.059628 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -420.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.994809 (E_RNA) where: Base-Base interactions energy: -297.118 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.215 local terms energy: -123.662004 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -30.296 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -338.769060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.769060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.769060 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -99.522 Base-Backbone interact. energy: -0.143 local terms energy: -118.878994 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -345.335581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335581 (E_RNA) where: Base-Base interactions energy: -218.453 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.301 local terms energy: -126.581035 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -295.307917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.307917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.307917 (E_RNA) where: Base-Base interactions energy: -181.909 where: short stacking energy: -87.480 Base-Backbone interact. energy: 3.649 local terms energy: -117.048211 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -295.706375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.706375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.706375 (E_RNA) where: Base-Base interactions energy: -188.117 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.019 local terms energy: -107.570140 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -214.115549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115549 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.846 local terms energy: -82.707251 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -165.488913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.488913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.488913 (E_RNA) where: Base-Base interactions energy: -74.258 where: short stacking energy: -45.614 Base-Backbone interact. energy: 0.850 local terms energy: -92.080312 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -152.467423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.467423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.467423 (E_RNA) where: Base-Base interactions energy: -71.847 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.996 local terms energy: -79.624138 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -121.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.599983 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -33.444 Base-Backbone interact. energy: -1.031 local terms energy: -76.995815 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -454.070271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.070271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.070271 (E_RNA) where: Base-Base interactions energy: -300.821 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.002 local terms energy: -153.247477 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.340 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -423.186607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.186607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.186607 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.783 local terms energy: -133.333247 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -354.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988688 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -102.838 Base-Backbone interact. energy: -0.291 local terms energy: -118.186232 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -376.007043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.007043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.007043 (E_RNA) where: Base-Base interactions energy: -257.552 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.132 local terms energy: -118.323485 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -27.376 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -289.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.673577 (E_RNA) where: Base-Base interactions energy: -171.666 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.363 local terms energy: -117.644615 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -17.403 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -298.376240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.376240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.376240 (E_RNA) where: Base-Base interactions energy: -180.371 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.378 local terms energy: -117.626586 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -257.819844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.819844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.819844 (E_RNA) where: Base-Base interactions energy: -170.666 where: short stacking energy: -68.501 Base-Backbone interact. energy: 1.366 local terms energy: -88.519154 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -12.329 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -173.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.773501 (E_RNA) where: Base-Base interactions energy: -74.007 where: short stacking energy: -52.799 Base-Backbone interact. energy: -2.885 local terms energy: -96.881570 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -135.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330070 (E_RNA) where: Base-Base interactions energy: -53.195 where: short stacking energy: -42.635 Base-Backbone interact. energy: 2.572 local terms energy: -84.707414 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -145.244536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.244536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.244536 (E_RNA) where: Base-Base interactions energy: -65.809 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.454 local terms energy: -78.981820 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -462.953608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953608 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.101 local terms energy: -148.953152 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -430.163157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163157 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -123.761 Base-Backbone interact. energy: 0.455 local terms energy: -139.181777 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -35.549 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -399.357737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.357737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.357737 (E_RNA) where: Base-Base interactions energy: -261.963 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.145 local terms energy: -137.248941 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -360.343287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.343287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.343287 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.847 local terms energy: -120.157450 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -22.745 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -323.870364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.870364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870364 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.182 local terms energy: -117.715292 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -26.998 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -306.324628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.324628 (E_RNA) where: Base-Base interactions energy: -197.881 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.430 local terms energy: -108.013169 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -24.789 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -265.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.287520 (E_RNA) where: Base-Base interactions energy: -158.595 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.569 local terms energy: -106.123073 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -153.866276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.866276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.866276 (E_RNA) where: Base-Base interactions energy: -58.907 where: short stacking energy: -48.592 Base-Backbone interact. energy: 0.327 local terms energy: -95.286866 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -4.582 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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -213.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.902977 (E_RNA) where: Base-Base interactions energy: -120.556 where: short stacking energy: -58.759 Base-Backbone interact. energy: 0.242 local terms energy: -93.588588 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -126.770950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.770950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.770950 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -39.126 Base-Backbone interact. energy: -1.234 local terms energy: -86.411442 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: 1.410 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -448.642245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.642245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642245 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.736 local terms energy: -146.181793 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -423.406139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.406139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.406139 (E_RNA) where: Base-Base interactions energy: -287.291 where: short stacking energy: -131.896 Base-Backbone interact. energy: -1.030 local terms energy: -135.085117 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -404.078849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.078849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.078849 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.573 local terms energy: -133.432465 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -351.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.640822 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -90.547 Base-Backbone interact. energy: -1.401 local terms energy: -126.453417 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -325.962168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.962168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962168 (E_RNA) where: Base-Base interactions energy: -209.934 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.194 local terms energy: -115.833914 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -268.620614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620614 (E_RNA) where: Base-Base interactions energy: -167.638 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.171 local terms energy: -100.811479 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.088 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -285.757160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.757160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.757160 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -81.372 Base-Backbone interact. energy: 0.486 local terms energy: -107.674694 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -21.966 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -238.882956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.882956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.882956 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -68.337 Base-Backbone interact. energy: -1.044 local terms energy: -94.224805 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -129.881219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.881219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.881219 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.360 local terms energy: -69.365394 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -5.549 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: 41 Temperature: 1.350000 Total energy: -123.864574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.864574 (E_RNA) where: Base-Base interactions energy: -50.618 where: short stacking energy: -30.782 Base-Backbone interact. energy: -0.562 local terms energy: -72.684654 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 3.488 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -437.369242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369242 (E_RNA) where: Base-Base interactions energy: -291.134 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.673 local terms energy: -145.562587 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -36.973 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -443.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.630547 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.011 local terms energy: -141.004541 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -406.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291830 (E_RNA) where: Base-Base interactions energy: -290.031 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.238 local terms energy: -116.022839 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -30.646 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -370.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152576 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.988 local terms energy: -136.240896 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -340.462860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.462860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.462860 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -102.112 Base-Backbone interact. energy: -1.302 local terms energy: -107.918019 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -19.612 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: 42 Temperature: 1.150000 Total energy: -264.189022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.189022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.189022 (E_RNA) where: Base-Base interactions energy: -159.028 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.303 local terms energy: -104.858529 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -304.398212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398212 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.128 local terms energy: -107.942289 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -284.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.405745 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.520 local terms energy: -103.657408 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -18.763 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -142.897376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.897376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.897376 (E_RNA) where: Base-Base interactions energy: -59.252 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.145 local terms energy: -83.500116 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.859 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -116.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.704852 (E_RNA) where: Base-Base interactions energy: -31.479 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.166 local terms energy: -85.060459 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -433.249728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.249728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.249728 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -117.816 Base-Backbone interact. energy: -1.043 local terms energy: -142.870392 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -443.266435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.266435 (E_RNA) where: Base-Base interactions energy: -297.847 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.253 local terms energy: -145.166233 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.730 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -405.414074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.414074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.414074 (E_RNA) where: Base-Base interactions energy: -277.039 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.569 local terms energy: -127.805884 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -346.032698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.032698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.032698 (E_RNA) where: Base-Base interactions energy: -223.264 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.824 local terms energy: -121.944461 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -340.271271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271271 (E_RNA) where: Base-Base interactions energy: -235.700 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.207 local terms energy: -104.364567 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -26.676 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -309.918002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918002 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -81.931 Base-Backbone interact. energy: -1.080 local terms energy: -116.135562 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -22.152 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -275.658604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.658604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.658604 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.175 local terms energy: -99.174922 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -251.822396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.822396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.822396 (E_RNA) where: Base-Base interactions energy: -146.632 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.248 local terms energy: -104.942276 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -16.125 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -131.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.434096 (E_RNA) where: Base-Base interactions energy: -61.765 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.600 local terms energy: -69.069004 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -4.229 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -126.872678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.872678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.872678 (E_RNA) where: Base-Base interactions energy: -57.128 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.420 local terms energy: -69.324212 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -10.485 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -452.646562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.646562 (E_RNA) where: Base-Base interactions energy: -297.571 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.448 local terms energy: -154.627823 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.757 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -420.945963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.945963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.945963 (E_RNA) where: Base-Base interactions energy: -280.425 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.172 local terms energy: -140.349038 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -413.835952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.835952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.835952 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.877 local terms energy: -125.652695 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -34.884 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -334.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.402141 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.095 local terms energy: -117.422146 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -28.714 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -339.095773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.095773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095773 (E_RNA) where: Base-Base interactions energy: -220.007 where: short stacking energy: -92.962 Base-Backbone interact. energy: 1.672 local terms energy: -120.760348 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -320.500074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.500074 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.951 local terms energy: -110.925768 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -264.358071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.358071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.358071 (E_RNA) where: Base-Base interactions energy: -152.771 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.128 local terms energy: -111.458746 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -16.827 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -241.599428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599428 (E_RNA) where: Base-Base interactions energy: -138.240 where: short stacking energy: -55.781 Base-Backbone interact. energy: 2.068 local terms energy: -105.427979 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -140.621519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.621519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.621519 (E_RNA) where: Base-Base interactions energy: -60.083 where: short stacking energy: -60.083 Base-Backbone interact. energy: 3.344 local terms energy: -83.882622 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -138.162398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.162398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.162398 (E_RNA) where: Base-Base interactions energy: -50.076 where: short stacking energy: -47.933 Base-Backbone interact. energy: 0.273 local terms energy: -88.359740 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -456.485737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.485737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.485737 (E_RNA) where: Base-Base interactions energy: -308.131 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.038 local terms energy: -148.317607 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.294 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -421.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152627 (E_RNA) where: Base-Base interactions energy: -280.932 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.363 local terms energy: -139.857711 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -411.556365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.556365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.556365 (E_RNA) where: Base-Base interactions energy: -281.837 where: short stacking energy: -116.655 Base-Backbone interact. energy: -1.410 local terms energy: -128.309535 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -26.947 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -343.723346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.723346 (E_RNA) where: Base-Base interactions energy: -226.238 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.335 local terms energy: -117.149878 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.611 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -319.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134714 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -97.284 Base-Backbone interact. energy: -1.202 local terms energy: -116.097130 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -338.221749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.221749 (E_RNA) where: Base-Base interactions energy: -221.586 where: short stacking energy: -97.732 Base-Backbone interact. energy: -0.010 local terms energy: -116.626121 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -23.530 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -248.335353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.335353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.335353 (E_RNA) where: Base-Base interactions energy: -146.719 where: short stacking energy: -70.865 Base-Backbone interact. energy: -1.196 local terms energy: -100.419794 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -262.721477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.721477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.721477 (E_RNA) where: Base-Base interactions energy: -154.685 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.052 local terms energy: -107.984442 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -132.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.389529 (E_RNA) where: Base-Base interactions energy: -48.021 where: short stacking energy: -42.612 Base-Backbone interact. energy: -0.863 local terms energy: -83.505620 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -127.129438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.129438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.129438 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -25.838 Base-Backbone interact. energy: 3.149 local terms energy: -88.647665 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 7.391 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -458.513292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513292 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -133.645 Base-Backbone interact. energy: 0.051 local terms energy: -147.170890 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.839 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -439.570200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.570200 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -125.086 Base-Backbone interact. energy: -1.567 local terms energy: -138.013635 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.360 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -392.124937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124937 (E_RNA) where: Base-Base interactions energy: -258.387 where: short stacking energy: -104.091 Base-Backbone interact. energy: 1.292 local terms energy: -135.029835 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -341.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570421 (E_RNA) where: Base-Base interactions energy: -217.217 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.760 local terms energy: -123.594331 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -30.687 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -342.119314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.119314 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.664 local terms energy: -110.840639 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.890 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: 46 Temperature: 1.150000 Total energy: -330.738099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.738099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.738099 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.317 local terms energy: -107.232113 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -268.975680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.975680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975680 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -75.620 Base-Backbone interact. energy: 0.164 local terms energy: -113.685488 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -272.548874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.548874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.548874 (E_RNA) where: Base-Base interactions energy: -171.674 where: short stacking energy: -77.705 Base-Backbone interact. energy: -1.300 local terms energy: -99.574673 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -150.997025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.997025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.997025 (E_RNA) where: Base-Base interactions energy: -60.182 where: short stacking energy: -58.365 Base-Backbone interact. energy: -1.963 local terms energy: -88.851165 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -122.155369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.155369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.155369 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -25.626 Base-Backbone interact. energy: 3.060 local terms energy: -85.504050 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: 4.009 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -458.952924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952924 (E_RNA) where: Base-Base interactions energy: -317.458 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.030 local terms energy: -141.464451 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -435.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.746321 (E_RNA) where: Base-Base interactions energy: -294.477 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.040 local terms energy: -141.229854 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -42.156 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -390.093824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093824 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.354 local terms energy: -132.801252 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -22.025 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -334.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.146763 (E_RNA) where: Base-Base interactions energy: -210.339 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.036 local terms energy: -123.771574 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -30.054 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -354.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859829 (E_RNA) where: Base-Base interactions energy: -227.956 where: short stacking energy: -92.529 Base-Backbone interact. energy: -1.522 local terms energy: -125.381551 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -334.251267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.251267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.251267 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -95.961 Base-Backbone interact. energy: -1.557 local terms energy: -108.212835 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -258.053331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.053331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.053331 (E_RNA) where: Base-Base interactions energy: -149.531 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.166 local terms energy: -108.356229 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -11.222 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -233.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.868409 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.356 local terms energy: -78.674918 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -133.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.437385 (E_RNA) where: Base-Base interactions energy: -55.861 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.170 local terms energy: -77.406493 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.624 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -123.309728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.309728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.309728 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.470 local terms energy: -84.730915 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -463.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835801 (E_RNA) where: Base-Base interactions energy: -309.196 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.123 local terms energy: -154.516130 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -46.765 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: 48 Temperature: 0.950000 Total energy: -427.613383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.613383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.613383 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.806 local terms energy: -144.876138 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -387.644900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644900 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.086 local terms energy: -134.868923 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -346.956834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956834 (E_RNA) where: Base-Base interactions energy: -218.185 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.319 local terms energy: -128.452189 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -28.142 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -340.497076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.497076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.497076 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -92.505 Base-Backbone interact. energy: 0.166 local terms energy: -119.231828 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -28.701 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -338.919963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.919963 (E_RNA) where: Base-Base interactions energy: -241.613 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.778 local terms energy: -96.529098 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -267.344071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.344071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.344071 (E_RNA) where: Base-Base interactions energy: -159.408 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.607 local terms energy: -107.328475 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -236.388844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.388844 (E_RNA) where: Base-Base interactions energy: -135.097 where: short stacking energy: -58.051 Base-Backbone interact. energy: -0.066 local terms energy: -101.225825 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -130.946423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.946423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.946423 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -41.352 Base-Backbone interact. energy: -0.376 local terms energy: -89.226214 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 0.636 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -120.937311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.937311 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -33.941 Base-Backbone interact. energy: 1.145 local terms energy: -76.827274 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -463.194800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194800 (E_RNA) where: Base-Base interactions energy: -312.818 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.229 local terms energy: -150.147461 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -425.321088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.321088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.321088 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.284 local terms energy: -122.120457 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.193 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -392.992098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.992098 (E_RNA) where: Base-Base interactions energy: -249.928 where: short stacking energy: -109.972 Base-Backbone interact. energy: -1.178 local terms energy: -141.886475 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -35.493 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -352.360228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.360228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.360228 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.503 local terms energy: -132.128337 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -28.607 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -302.655984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.655984 (E_RNA) where: Base-Base interactions energy: -189.037 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.677 local terms energy: -112.941946 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.717 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -278.950211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.950211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.950211 (E_RNA) where: Base-Base interactions energy: -169.254 where: short stacking energy: -79.805 Base-Backbone interact. energy: 0.796 local terms energy: -110.493199 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -283.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.003804 (E_RNA) where: Base-Base interactions energy: -168.514 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.264 local terms energy: -114.225455 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -18.141 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -241.443273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.443273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443273 (E_RNA) where: Base-Base interactions energy: -144.608 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.597 local terms energy: -96.238289 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -11.220 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -125.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.406229 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -31.779 Base-Backbone interact. energy: -0.430 local terms energy: -89.209128 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -4.067 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -128.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.126742 (E_RNA) where: Base-Base interactions energy: -44.679 where: short stacking energy: -41.211 Base-Backbone interact. energy: 1.298 local terms energy: -84.745279 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -447.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.838704 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.465 local terms energy: -139.149153 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -454.678377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.678377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.678377 (E_RNA) where: Base-Base interactions energy: -311.477 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.368 local terms energy: -142.832874 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -409.689404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.689404 (E_RNA) where: Base-Base interactions energy: -274.152 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.155 local terms energy: -135.382070 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -342.354178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354178 (E_RNA) where: Base-Base interactions energy: -221.963 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.692 local terms energy: -119.699061 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -310.204344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.204344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.204344 (E_RNA) where: Base-Base interactions energy: -198.397 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.306 local terms energy: -111.501761 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -28.691 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -285.507403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.507403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.507403 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -93.886 Base-Backbone interact. energy: 0.334 local terms energy: -111.777283 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -25.040 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -295.853832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.853832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.853832 (E_RNA) where: Base-Base interactions energy: -185.862 where: short stacking energy: -86.181 Base-Backbone interact. energy: 1.430 local terms energy: -111.422431 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -252.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.133309 (E_RNA) where: Base-Base interactions energy: -150.380 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.249 local terms energy: -101.504228 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -146.869619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.869619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.869619 (E_RNA) where: Base-Base interactions energy: -66.205 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.616 local terms energy: -80.048523 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -143.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.994510 (E_RNA) where: Base-Base interactions energy: -56.620 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.114 local terms energy: -87.260848 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -443.004232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.004232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.004232 (E_RNA) where: Base-Base interactions energy: -300.096 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.726 local terms energy: -142.182025 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -449.007834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.007834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007834 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.317 local terms energy: -146.549535 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -407.682589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.682589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.682589 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.683 local terms energy: -141.581889 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -349.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.890751 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.972 local terms energy: -121.274090 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -32.291 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -345.722351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.722351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.722351 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.332 local terms energy: -125.343410 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -30.858 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -285.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.134561 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -91.302 Base-Backbone interact. energy: -0.024 local terms energy: -111.091398 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -292.012302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.012302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.012302 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.188 local terms energy: -125.328224 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -23.268 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -261.484717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.484717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.484717 (E_RNA) where: Base-Base interactions energy: -154.417 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.320 local terms energy: -106.747991 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -129.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.716805 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -38.103 Base-Backbone interact. energy: -0.863 local terms energy: -71.428158 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: 4.894 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -152.714546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.714546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714546 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -50.675 Base-Backbone interact. energy: 0.913 local terms energy: -104.452522 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -456.581343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.581343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581343 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.002 local terms energy: -141.662810 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -444.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.916527 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.477 local terms energy: -130.552726 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -408.333942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.333942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.333942 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.430 local terms energy: -143.488108 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -41.164 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -356.399292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.399292 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.439 local terms energy: -126.012599 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -359.636225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.636225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.636225 (E_RNA) where: Base-Base interactions energy: -248.319 where: short stacking energy: -108.904 Base-Backbone interact. energy: 0.460 local terms energy: -111.776753 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.595 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -272.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.386682 (E_RNA) where: Base-Base interactions energy: -154.186 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.262 local terms energy: -117.939063 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -268.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.958313 (E_RNA) where: Base-Base interactions energy: -170.287 where: short stacking energy: -69.110 Base-Backbone interact. energy: 2.878 local terms energy: -101.549239 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -12.853 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -261.326002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.326002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.326002 (E_RNA) where: Base-Base interactions energy: -153.352 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.271 local terms energy: -107.702895 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -150.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.397578 (E_RNA) where: Base-Base interactions energy: -70.557 where: short stacking energy: -38.597 Base-Backbone interact. energy: 1.742 local terms energy: -81.582649 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -11.920 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -123.334656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.334656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.334656 (E_RNA) where: Base-Base interactions energy: -44.855 where: short stacking energy: -36.310 Base-Backbone interact. energy: -1.263 local terms energy: -77.216600 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -466.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441352 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.334 local terms energy: -155.000371 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -430.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.510940 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.151 local terms energy: -130.529531 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -399.193442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.193442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.193442 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -121.140 Base-Backbone interact. energy: -1.068 local terms energy: -133.231039 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -38.803 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -366.127654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.127654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.127654 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -103.116 Base-Backbone interact. energy: -0.848 local terms energy: -122.989783 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -348.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.447823 (E_RNA) where: Base-Base interactions energy: -225.096 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.403 local terms energy: -122.948539 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -28.505 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -264.267934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.267934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.267934 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.286 local terms energy: -107.363838 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -258.955180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.955180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.955180 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -71.548 Base-Backbone interact. energy: -1.089 local terms energy: -101.786516 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -12.812 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -258.286882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.286882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.286882 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.343 local terms energy: -95.226645 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -135.659283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.659283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.659283 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -56.662 Base-Backbone interact. energy: 0.938 local terms energy: -72.637819 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -144.605172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.605172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.605172 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -55.769 Base-Backbone interact. energy: 0.958 local terms energy: -88.961096 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -462.829275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.829275 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.090 local terms energy: -151.751242 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -436.968025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.968025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.968025 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.160 local terms energy: -144.680968 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -411.573169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.573169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.573169 (E_RNA) where: Base-Base interactions energy: -274.193 where: short stacking energy: -113.432 Base-Backbone interact. energy: 3.140 local terms energy: -140.520062 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -359.193458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.193458 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.923 local terms energy: -126.768468 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -31.064 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -348.846421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846421 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.575 local terms energy: -117.607173 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -270.684247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684247 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -82.732 Base-Backbone interact. energy: 1.996 local terms energy: -113.037357 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -254.608242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.608242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.608242 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -71.371 Base-Backbone interact. energy: -0.615 local terms energy: -85.170897 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -12.702 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: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -232.776854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.776854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.776854 (E_RNA) where: Base-Base interactions energy: -144.809 where: short stacking energy: -67.539 Base-Backbone interact. energy: -0.465 local terms energy: -87.502302 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.344306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.344306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.344306 (E_RNA) where: Base-Base interactions energy: -77.637 where: short stacking energy: -50.596 Base-Backbone interact. energy: -1.080 local terms energy: -81.627092 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -140.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.454690 (E_RNA) where: Base-Base interactions energy: -51.455 where: short stacking energy: -42.438 Base-Backbone interact. energy: -1.419 local terms energy: -87.580941 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -11.203 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -447.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.710460 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.126 local terms energy: -134.010025 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -425.474561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.474561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.474561 (E_RNA) where: Base-Base interactions energy: -286.942 where: short stacking energy: -113.219 Base-Backbone interact. energy: 0.395 local terms energy: -138.927439 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -422.220010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.220010 (E_RNA) where: Base-Base interactions energy: -285.241 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.783 local terms energy: -136.195914 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -353.832912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.832912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.832912 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.572 local terms energy: -122.361143 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -330.030920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.030920 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.889 local terms energy: -121.703896 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -25.753 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -294.623848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.623848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.623848 (E_RNA) where: Base-Base interactions energy: -178.468 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.777 local terms energy: -115.378455 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -260.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.670434 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.171 local terms energy: -93.977293 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -211.510192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.510192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.510192 (E_RNA) where: Base-Base interactions energy: -119.638 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.210 local terms energy: -91.662792 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -132.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.367852 (E_RNA) where: Base-Base interactions energy: -58.960 where: short stacking energy: -46.515 Base-Backbone interact. energy: 1.222 local terms energy: -74.629183 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -120.478248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.478248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.478248 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -37.797 Base-Backbone interact. energy: -0.470 local terms energy: -82.210300 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -463.828133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828133 (E_RNA) where: Base-Base interactions energy: -317.975 where: short stacking energy: -143.157 Base-Backbone interact. energy: 2.939 local terms energy: -148.792052 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -434.118454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.118454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.118454 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.755 local terms energy: -133.928080 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -438.014868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014868 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.225 local terms energy: -146.195257 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.476 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -355.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.718940 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -104.777 Base-Backbone interact. energy: -1.148 local terms energy: -127.269710 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.571 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -284.184113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.184113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.184113 (E_RNA) where: Base-Base interactions energy: -169.570 where: short stacking energy: -72.279 Base-Backbone interact. energy: 0.981 local terms energy: -115.595834 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -15.743 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -312.849683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849683 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -105.353 Base-Backbone interact. energy: 0.755 local terms energy: -110.967646 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -28.235 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -238.337877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.337877 (E_RNA) where: Base-Base interactions energy: -128.362 where: short stacking energy: -64.643 Base-Backbone interact. energy: -1.479 local terms energy: -108.496870 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -208.485590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.485590 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.129 local terms energy: -89.693772 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -142.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.542799 (E_RNA) where: Base-Base interactions energy: -54.085 where: short stacking energy: -49.371 Base-Backbone interact. energy: -0.364 local terms energy: -88.093364 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -0.385 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -127.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080674 (E_RNA) where: Base-Base interactions energy: -49.097 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.287 local terms energy: -77.696753 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -462.220965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.220965 (E_RNA) where: Base-Base interactions energy: -317.721 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.007 local terms energy: -144.492912 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -426.807562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.807562 (E_RNA) where: Base-Base interactions energy: -283.935 where: short stacking energy: -122.824 Base-Backbone interact. energy: 0.240 local terms energy: -143.112166 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -421.678104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.678104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678104 (E_RNA) where: Base-Base interactions energy: -284.808 where: short stacking energy: -125.870 Base-Backbone interact. energy: -1.550 local terms energy: -135.319388 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -362.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996595 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -105.936 Base-Backbone interact. energy: -1.341 local terms energy: -126.966307 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -15.056 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -310.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070342 (E_RNA) where: Base-Base interactions energy: -201.311 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.474 local terms energy: -108.286137 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -271.285923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285923 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.255 local terms energy: -96.055888 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.910 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -307.232536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232536 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.229 local terms energy: -110.910565 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -20.210 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -208.649453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.649453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.649453 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.802 local terms energy: -96.039404 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -155.324674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.324674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.324674 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -49.167 Base-Backbone interact. energy: 0.623 local terms energy: -65.997236 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -121.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.643160 (E_RNA) where: Base-Base interactions energy: -40.783 where: short stacking energy: -40.644 Base-Backbone interact. energy: 0.499 local terms energy: -81.359102 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -461.302394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.302394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.302394 (E_RNA) where: Base-Base interactions energy: -311.002 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.013 local terms energy: -150.287862 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.453 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -427.059582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.059582 (E_RNA) where: Base-Base interactions energy: -282.881 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.777 local terms energy: -143.401364 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -36.902 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -393.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151061 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -130.773 Base-Backbone interact. energy: 0.538 local terms energy: -134.730925 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -361.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322906 (E_RNA) where: Base-Base interactions energy: -234.694 where: short stacking energy: -99.657 Base-Backbone interact. energy: 0.259 local terms energy: -126.887917 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -299.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.651786 (E_RNA) where: Base-Base interactions energy: -192.548 where: short stacking energy: -85.850 Base-Backbone interact. energy: 1.169 local terms energy: -108.273167 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -20.704 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -290.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.072545 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -78.387 Base-Backbone interact. energy: -0.456 local terms energy: -99.952758 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -301.912133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912133 (E_RNA) where: Base-Base interactions energy: -189.118 where: short stacking energy: -86.248 Base-Backbone interact. energy: 0.630 local terms energy: -113.424315 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -20.719 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: 58 Temperature: 1.250000 Total energy: -222.700531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700531 (E_RNA) where: Base-Base interactions energy: -113.392 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.146 local terms energy: -109.163162 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -181.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.436642 (E_RNA) where: Base-Base interactions energy: -87.095 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.612 local terms energy: -93.729248 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -5.998 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -118.783012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.783012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.783012 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -32.977 Base-Backbone interact. energy: 0.468 local terms energy: -85.379530 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.704 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -451.074293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.074293 (E_RNA) where: Base-Base interactions energy: -305.485 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.332 local terms energy: -145.257429 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -429.595212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.595212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.595212 (E_RNA) where: Base-Base interactions energy: -290.450 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.847 local terms energy: -138.297736 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.281 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -399.368088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.368088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.368088 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.238 local terms energy: -132.145806 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -366.026102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.026102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.026102 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.615 local terms energy: -128.458887 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -289.789439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.789439 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.333 local terms energy: -106.709386 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -284.227900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.227900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227900 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -73.631 Base-Backbone interact. energy: -0.232 local terms energy: -105.221077 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -277.616619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.616619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.616619 (E_RNA) where: Base-Base interactions energy: -166.493 where: short stacking energy: -74.680 Base-Backbone interact. energy: 0.209 local terms energy: -111.331990 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -14.112 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -261.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.477635 (E_RNA) where: Base-Base interactions energy: -157.221 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.155 local terms energy: -104.102176 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -162.975646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.975646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.975646 (E_RNA) where: Base-Base interactions energy: -84.098 where: short stacking energy: -46.370 Base-Backbone interact. energy: 1.240 local terms energy: -80.117913 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -118.354562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354562 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -36.642 Base-Backbone interact. energy: 0.663 local terms energy: -73.771232 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.224 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -461.451777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.451777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.451777 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.214 local terms energy: -145.285643 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -47.253 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -419.681829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.681829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681829 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.988 local terms energy: -131.983176 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -398.496270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.496270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.496270 (E_RNA) where: Base-Base interactions energy: -258.439 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.324 local terms energy: -139.733699 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -358.860766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.860766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860766 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.503 local terms energy: -124.084175 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -307.730861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.730861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730861 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -80.683 Base-Backbone interact. energy: -0.181 local terms energy: -113.290955 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -301.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.271880 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.360 local terms energy: -116.529527 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -20.364 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -265.661111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661111 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.312 local terms energy: -120.812411 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.962 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -212.687136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.687136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687136 (E_RNA) where: Base-Base interactions energy: -112.392 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.015 local terms energy: -100.279971 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -143.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429357 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.357 local terms energy: -98.263894 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -134.997399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.997399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.997399 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -42.327 Base-Backbone interact. energy: -3.028 local terms energy: -88.336427 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -5.581 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -447.178897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.178897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.178897 (E_RNA) where: Base-Base interactions energy: -311.491 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.012 local terms energy: -135.676062 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.977 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -427.776433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.776433 (E_RNA) where: Base-Base interactions energy: -283.475 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.545 local terms energy: -143.756107 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -411.230813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.230813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.230813 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.579 local terms energy: -144.928919 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -314.021965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.021965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.021965 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -72.584 Base-Backbone interact. energy: -1.265 local terms energy: -114.080502 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -375.300804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300804 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -102.608 Base-Backbone interact. energy: 2.192 local terms energy: -124.218641 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.856 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -300.071046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.071046 (E_RNA) where: Base-Base interactions energy: -200.538 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.235 local terms energy: -99.297758 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -240.553072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.553072 (E_RNA) where: Base-Base interactions energy: -142.794 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.027 local terms energy: -97.731882 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -197.271034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.271034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.271034 (E_RNA) where: Base-Base interactions energy: -101.495 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.950 local terms energy: -94.825625 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -153.808687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.808687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.808687 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -57.435 Base-Backbone interact. energy: 1.953 local terms energy: -83.040307 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -127.770131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.770131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.770131 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.320 local terms energy: -79.434132 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -454.302472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.302472 (E_RNA) where: Base-Base interactions energy: -312.565 where: short stacking energy: -131.442 Base-Backbone interact. energy: -0.454 local terms energy: -141.283330 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.288 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -458.232452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.232452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.232452 (E_RNA) where: Base-Base interactions energy: -312.833 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.291 local terms energy: -145.108213 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -399.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594711 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.142 local terms energy: -134.667679 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -42.814 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -302.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448056 (E_RNA) where: Base-Base interactions energy: -176.579 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.639 local terms energy: -125.230385 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -352.599563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.599563 (E_RNA) where: Base-Base interactions energy: -232.872 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.007 local terms energy: -119.720649 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -344.177134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.177134 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -92.191 Base-Backbone interact. energy: -1.426 local terms energy: -117.130324 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -206.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792133 (E_RNA) where: Base-Base interactions energy: -114.205 where: short stacking energy: -64.114 Base-Backbone interact. energy: 1.468 local terms energy: -94.055403 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.258 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -231.674157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.674157 (E_RNA) where: Base-Base interactions energy: -132.902 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.247 local terms energy: -98.524768 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -11.744 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -139.899908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.899908 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -46.337 Base-Backbone interact. energy: -0.144 local terms energy: -88.951075 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -138.784474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.784474 (E_RNA) where: Base-Base interactions energy: -69.359 where: short stacking energy: -40.638 Base-Backbone interact. energy: 3.002 local terms energy: -72.427393 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -451.871018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.871018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.871018 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.219 local terms energy: -145.842022 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -452.657069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.657069 (E_RNA) where: Base-Base interactions energy: -317.749 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.111 local terms energy: -134.797019 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -14.400 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -407.626167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.626167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.626167 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -129.433 Base-Backbone interact. energy: -3.018 local terms energy: -146.028522 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.432 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -378.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930071 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.302 local terms energy: -130.038119 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -35.079 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -292.929747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.929747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.929747 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.357 local terms energy: -99.314074 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -20.364 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: 63 Temperature: 1.150000 Total energy: -331.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667739 (E_RNA) where: Base-Base interactions energy: -205.555 where: short stacking energy: -92.424 Base-Backbone interact. energy: -0.404 local terms energy: -125.708795 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -29.096 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -243.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.183657 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.264 local terms energy: -98.349036 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -12.007 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: 63 Temperature: 1.250000 Total energy: -233.362952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.362952 (E_RNA) where: Base-Base interactions energy: -145.862 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.338 local terms energy: -87.162275 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -129.893779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.893779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.893779 (E_RNA) where: Base-Base interactions energy: -36.968 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.311 local terms energy: -92.614874 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: 5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -118.304715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.304715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.304715 (E_RNA) where: Base-Base interactions energy: -33.557 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.861 local terms energy: -83.886712 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -463.567786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.567786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.567786 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.104 local terms energy: -147.970170 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.153 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -434.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.666732 (E_RNA) where: Base-Base interactions energy: -294.411 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.694 local terms energy: -139.561255 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -408.556486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.556486 (E_RNA) where: Base-Base interactions energy: -265.850 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.875 local terms energy: -141.831199 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -368.803897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.803897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.803897 (E_RNA) where: Base-Base interactions energy: -239.714 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.316 local terms energy: -128.773135 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -318.179864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.179864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.179864 (E_RNA) where: Base-Base interactions energy: -206.804 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.147 local terms energy: -111.228778 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -28.332 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -305.704488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.704488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.704488 (E_RNA) where: Base-Base interactions energy: -189.396 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.186 local terms energy: -116.122233 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -21.882 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -267.221321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.221321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.221321 (E_RNA) where: Base-Base interactions energy: -155.491 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.973 local terms energy: -110.757578 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -183.543096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.543096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.543096 (E_RNA) where: Base-Base interactions energy: -102.283 where: short stacking energy: -51.709 Base-Backbone interact. energy: 2.019 local terms energy: -83.279734 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -137.611866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.611866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.611866 (E_RNA) where: Base-Base interactions energy: -40.186 where: short stacking energy: -35.633 Base-Backbone interact. energy: 1.763 local terms energy: -99.189078 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -4.197 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -113.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.555772 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.464 local terms energy: -68.966266 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -467.395965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395965 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.041 local terms energy: -148.817100 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -422.993393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.993393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.993393 (E_RNA) where: Base-Base interactions energy: -271.176 where: short stacking energy: -124.477 Base-Backbone interact. energy: -1.120 local terms energy: -150.698108 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -431.300006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.300006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.300006 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.096 local terms energy: -150.924651 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -43.542 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -401.410055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.410055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.410055 (E_RNA) where: Base-Base interactions energy: -279.828 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.090 local terms energy: -121.671823 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -309.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.470945 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.017 local terms energy: -116.897416 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -322.218869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.218869 (E_RNA) where: Base-Base interactions energy: -198.860 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.876 local terms energy: -122.482696 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -280.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.084961 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.181 local terms energy: -106.860501 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -30.839 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -146.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.751270 (E_RNA) where: Base-Base interactions energy: -62.670 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.043 local terms energy: -84.038806 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -137.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.843232 (E_RNA) where: Base-Base interactions energy: -69.702 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.723 local terms energy: -67.418537 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -121.130231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.130231 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -15.911 Base-Backbone interact. energy: -0.291 local terms energy: -83.563022 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: 7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -454.445888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.445888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.445888 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.161 local terms energy: -136.692829 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.161 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -411.238916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.238916 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -127.163 Base-Backbone interact. energy: 0.713 local terms energy: -144.643066 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.694 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: 66 Temperature: 1.000000 Total energy: -409.785138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.785138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785138 (E_RNA) where: Base-Base interactions energy: -277.100 where: short stacking energy: -126.415 Base-Backbone interact. energy: -0.088 local terms energy: -132.597877 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -412.407628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.407628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.407628 (E_RNA) where: Base-Base interactions energy: -272.933 where: short stacking energy: -129.062 Base-Backbone interact. energy: -2.487 local terms energy: -136.987234 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.849 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: 66 Temperature: 1.100000 Total energy: -352.009730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.009730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.009730 (E_RNA) where: Base-Base interactions energy: -225.559 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.201 local terms energy: -126.250438 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -317.227267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.227267 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.095 local terms energy: -115.133817 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -292.136240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.136240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.136240 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.933 local terms energy: -118.384348 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -157.634075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.634075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.634075 (E_RNA) where: Base-Base interactions energy: -73.869 where: short stacking energy: -60.187 Base-Backbone interact. energy: 0.244 local terms energy: -84.008490 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: 0.132 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -195.646546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.646546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.646546 (E_RNA) where: Base-Base interactions energy: -106.407 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.224 local terms energy: -89.015318 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -13.346 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: -142.154918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.154918 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.186 local terms energy: -97.270495 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -450.584832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.584832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.584832 (E_RNA) where: Base-Base interactions energy: -294.264 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.140 local terms energy: -156.180679 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -40.968 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: 67 Temperature: 0.950000 Total energy: -419.578272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.578272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.578272 (E_RNA) where: Base-Base interactions energy: -278.741 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.393 local terms energy: -140.444700 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.079 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -407.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.142590 (E_RNA) where: Base-Base interactions energy: -269.394 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.725 local terms energy: -137.023612 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -44.326 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -375.740716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.740716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.740716 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.090 local terms energy: -127.069872 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -390.205762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205762 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.014 local terms energy: -131.036849 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -305.143729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.143729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.143729 (E_RNA) where: Base-Base interactions energy: -188.446 where: short stacking energy: -89.788 Base-Backbone interact. energy: 0.278 local terms energy: -116.975481 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -27.678 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: 67 Temperature: 1.200000 Total energy: -251.645809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.645809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.645809 (E_RNA) where: Base-Base interactions energy: -157.553 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.326 local terms energy: -93.766232 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -200.169090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.169090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.169090 (E_RNA) where: Base-Base interactions energy: -112.149 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.367 local terms energy: -87.653195 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -133.440787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.440787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440787 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -42.931 Base-Backbone interact. energy: -0.195 local terms energy: -90.314452 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -127.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496871 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -45.350 Base-Backbone interact. energy: -0.555 local terms energy: -75.897653 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: 2.976 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -426.039401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039401 (E_RNA) where: Base-Base interactions energy: -277.614 where: short stacking energy: -124.661 Base-Backbone interact. energy: 0.102 local terms energy: -148.526864 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -446.870570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.870570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.870570 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.636 local terms energy: -139.351468 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -395.014868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.014868 (E_RNA) where: Base-Base interactions energy: -260.845 where: short stacking energy: -109.494 Base-Backbone interact. energy: 0.661 local terms energy: -134.831118 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -393.656547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.656547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.656547 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.055 local terms energy: -135.102184 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -389.604809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.604809 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.008 local terms energy: -131.925385 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -300.521860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521860 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -85.985 Base-Backbone interact. energy: 0.335 local terms energy: -118.132916 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -246.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.798136 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -75.608 Base-Backbone interact. energy: 0.589 local terms energy: -91.723736 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -240.986785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.986785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.986785 (E_RNA) where: Base-Base interactions energy: -152.455 where: short stacking energy: -68.417 Base-Backbone interact. energy: 0.502 local terms energy: -89.034272 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.383 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: 68 Temperature: 1.300000 Total energy: -177.220386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220386 (E_RNA) where: Base-Base interactions energy: -94.340 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.437 local terms energy: -82.442732 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -120.776596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.776596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.776596 (E_RNA) where: Base-Base interactions energy: -40.678 where: short stacking energy: -22.982 Base-Backbone interact. energy: -0.435 local terms energy: -79.664027 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -441.960129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.960129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.960129 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.326 local terms energy: -138.476234 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -421.879357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.879357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.879357 (E_RNA) where: Base-Base interactions energy: -286.426 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.021 local terms energy: -135.432677 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.677 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -410.410504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.410504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.410504 (E_RNA) where: Base-Base interactions energy: -285.255 where: short stacking energy: -122.198 Base-Backbone interact. energy: 1.604 local terms energy: -126.759420 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -398.283908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.283908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.283908 (E_RNA) where: Base-Base interactions energy: -261.806 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.129 local terms energy: -136.349077 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -385.294353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294353 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.521 local terms energy: -130.820392 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -267.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.005715 (E_RNA) where: Base-Base interactions energy: -150.955 where: short stacking energy: -72.068 Base-Backbone interact. energy: 0.655 local terms energy: -116.705560 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -20.299 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -291.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068556 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.487 local terms energy: -103.551605 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -270.272473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.272473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272473 (E_RNA) where: Base-Base interactions energy: -171.708 where: short stacking energy: -82.941 Base-Backbone interact. energy: 0.548 local terms energy: -99.111719 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -20.199 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -202.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407589 (E_RNA) where: Base-Base interactions energy: -104.606 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.887 local terms energy: -96.913992 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -144.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.359726 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.420 local terms energy: -78.484671 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -449.331642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.331642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.331642 (E_RNA) where: Base-Base interactions energy: -306.265 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.353 local terms energy: -142.714051 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.600 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: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -414.413282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.413282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.413282 (E_RNA) where: Base-Base interactions energy: -272.670 where: short stacking energy: -122.981 Base-Backbone interact. energy: 0.032 local terms energy: -141.775278 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -422.605485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.605485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.605485 (E_RNA) where: Base-Base interactions energy: -286.776 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.257 local terms energy: -135.572053 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -376.078420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.078420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078420 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.988 local terms energy: -142.813476 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -370.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.809909 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -100.543 Base-Backbone interact. energy: -1.346 local terms energy: -131.837080 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -255.762739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.762739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762739 (E_RNA) where: Base-Base interactions energy: -154.288 where: short stacking energy: -80.544 Base-Backbone interact. energy: 0.717 local terms energy: -102.191954 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -313.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874417 (E_RNA) where: Base-Base interactions energy: -200.683 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.480 local terms energy: -112.711613 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -22.874 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -285.495428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.495428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.495428 (E_RNA) where: Base-Base interactions energy: -178.694 where: short stacking energy: -78.727 Base-Backbone interact. energy: -1.239 local terms energy: -105.561885 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -22.008 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -192.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.882822 (E_RNA) where: Base-Base interactions energy: -107.427 where: short stacking energy: -58.579 Base-Backbone interact. energy: 0.083 local terms energy: -85.539559 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -5.208 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -133.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.814631 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -38.881 Base-Backbone interact. energy: -0.409 local terms energy: -88.475089 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: 0.373 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -451.582577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582577 (E_RNA) where: Base-Base interactions energy: -305.864 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.004 local terms energy: -145.714628 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -430.488421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.488421 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.150 local terms energy: -140.835735 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -388.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.701825 (E_RNA) where: Base-Base interactions energy: -262.501 where: short stacking energy: -99.989 Base-Backbone interact. energy: 1.163 local terms energy: -127.363487 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -31.580 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -393.124385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.124385 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.245 local terms energy: -131.854158 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -37.192 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -378.563032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.563032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.563032 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.498 local terms energy: -122.914389 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -303.402674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.402674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402674 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.283 local terms energy: -125.012716 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -24.142 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -281.434052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.434052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.434052 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -85.339 Base-Backbone interact. energy: 0.236 local terms energy: -111.405137 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -292.488638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.488638 (E_RNA) where: Base-Base interactions energy: -182.084 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.235 local terms energy: -110.169535 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -230.456159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.456159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.456159 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.807 local terms energy: -92.858088 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -114.737769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.737769 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -27.276 Base-Backbone interact. energy: 1.173 local terms energy: -79.239388 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -14.310 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -439.527963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527963 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.081 local terms energy: -142.535813 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -438.544151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.544151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.544151 (E_RNA) where: Base-Base interactions energy: -295.308 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.371 local terms energy: -142.865092 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -17.949 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -391.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.627867 (E_RNA) where: Base-Base interactions energy: -276.759 where: short stacking energy: -109.786 Base-Backbone interact. energy: -0.784 local terms energy: -114.084401 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -406.302006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.302006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.302006 (E_RNA) where: Base-Base interactions energy: -277.863 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.505 local terms energy: -127.933999 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -360.045922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.045922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.045922 (E_RNA) where: Base-Base interactions energy: -232.192 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.198 local terms energy: -127.655450 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -309.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776371 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.091 local terms energy: -110.201272 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -295.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.665949 (E_RNA) where: Base-Base interactions energy: -170.993 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.870 local terms energy: -123.802983 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -27.854 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -275.922413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.922413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.922413 (E_RNA) where: Base-Base interactions energy: -176.571 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.350 local terms energy: -99.001344 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -21.395 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -257.080070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080070 (E_RNA) where: Base-Base interactions energy: -149.110 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.384 local terms energy: -107.585811 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -145.201030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.201030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.201030 (E_RNA) where: Base-Base interactions energy: -61.156 where: short stacking energy: -53.106 Base-Backbone interact. energy: 0.344 local terms energy: -84.388992 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -6.168 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -450.675758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.675758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675758 (E_RNA) where: Base-Base interactions energy: -304.433 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.188 local terms energy: -146.054090 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -442.646825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.646825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.646825 (E_RNA) where: Base-Base interactions energy: -307.640 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.397 local terms energy: -134.609877 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -16.225 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -396.786021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.786021 (E_RNA) where: Base-Base interactions energy: -270.294 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.253 local terms energy: -126.239612 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -397.794545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.794545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.794545 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.019 local terms energy: -139.038452 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -38.494 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -398.393793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.393793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.393793 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.603 local terms energy: -137.159292 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -306.926499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.926499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.926499 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -95.024 Base-Backbone interact. energy: 1.662 local terms energy: -115.773957 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -275.470600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.470600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.470600 (E_RNA) where: Base-Base interactions energy: -176.975 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.766 local terms energy: -97.729896 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -302.776057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.776057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776057 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -80.871 Base-Backbone interact. energy: -1.362 local terms energy: -101.964653 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -251.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585600 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -70.189 Base-Backbone interact. energy: -0.836 local terms energy: -106.076036 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -126.563409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.563409 (E_RNA) where: Base-Base interactions energy: -48.922 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.247 local terms energy: -77.394672 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -444.177594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.177594 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.084 local terms energy: -142.148116 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -447.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.370947 (E_RNA) where: Base-Base interactions energy: -296.378 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.046 local terms energy: -150.946665 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -417.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.828639 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.130 local terms energy: -137.578475 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -355.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355262 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -104.550 Base-Backbone interact. energy: 2.029 local terms energy: -124.564529 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -13.574 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -381.596734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.596734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.596734 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.331 local terms energy: -119.356500 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -298.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.807128 (E_RNA) where: Base-Base interactions energy: -195.460 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.701 local terms energy: -102.646214 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -290.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556868 (E_RNA) where: Base-Base interactions energy: -175.973 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.253 local terms energy: -114.331074 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -281.133299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.133299 (E_RNA) where: Base-Base interactions energy: -175.241 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.576 local terms energy: -105.316727 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -254.867061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.867061 (E_RNA) where: Base-Base interactions energy: -155.892 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.105 local terms energy: -98.869717 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.077 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -133.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.288757 (E_RNA) where: Base-Base interactions energy: -43.348 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.258 local terms energy: -89.683260 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -2.842 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -451.969602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.969602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.969602 (E_RNA) where: Base-Base interactions energy: -313.870 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.361 local terms energy: -137.738470 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -46.808 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: 75 Temperature: 0.950000 Total energy: -425.551803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.551803 (E_RNA) where: Base-Base interactions energy: -286.878 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.066 local terms energy: -138.608534 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -40.842 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -421.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.309878 (E_RNA) where: Base-Base interactions energy: -288.601 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.205 local terms energy: -132.503240 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -400.265734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.265734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.265734 (E_RNA) where: Base-Base interactions energy: -256.759 where: short stacking energy: -125.017 Base-Backbone interact. energy: -0.286 local terms energy: -143.219977 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.718 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -340.626890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.626890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.626890 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -92.463 Base-Backbone interact. energy: -0.327 local terms energy: -113.527761 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -25.240 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -326.654392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.654392 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.053 local terms energy: -119.417294 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -289.569276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.569276 (E_RNA) where: Base-Base interactions energy: -178.735 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.055 local terms energy: -110.779120 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -13.658 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -270.073151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.073151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073151 (E_RNA) where: Base-Base interactions energy: -171.237 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.899 local terms energy: -97.937085 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -17.046 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: 75 Temperature: 1.300000 Total energy: -267.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.110819 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.446 local terms energy: -105.337136 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -129.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.657556 (E_RNA) where: Base-Base interactions energy: -55.213 where: short stacking energy: -48.053 Base-Backbone interact. energy: -1.594 local terms energy: -72.850768 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -432.048969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.048969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.048969 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.115 local terms energy: -141.365288 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -43.614 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -420.204258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.204258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.204258 (E_RNA) where: Base-Base interactions energy: -280.259 where: short stacking energy: -126.118 Base-Backbone interact. energy: 0.866 local terms energy: -140.811390 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -416.811697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.811697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.811697 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.737 local terms energy: -130.204948 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -403.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360899 (E_RNA) where: Base-Base interactions energy: -257.855 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.279 local terms energy: -145.227291 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.126 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -343.497461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.497461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.497461 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.415 local terms energy: -127.886236 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -345.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.769278 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.126 local terms energy: -118.951091 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -30.419 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -297.033127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.033127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033127 (E_RNA) where: Base-Base interactions energy: -185.125 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.147 local terms energy: -111.760895 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -277.946460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.946460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946460 (E_RNA) where: Base-Base interactions energy: -167.226 where: short stacking energy: -74.407 Base-Backbone interact. energy: 0.170 local terms energy: -110.890297 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -16.216 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -253.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.437069 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -72.370 Base-Backbone interact. energy: 0.007 local terms energy: -97.171900 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -134.399884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.399884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.399884 (E_RNA) where: Base-Base interactions energy: -46.639 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.490 local terms energy: -87.271297 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -424.757651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.757651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.757651 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.048 local terms energy: -144.865973 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -442.784838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.784838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784838 (E_RNA) where: Base-Base interactions energy: -297.579 where: short stacking energy: -129.737 Base-Backbone interact. energy: -1.219 local terms energy: -143.987368 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.105 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -441.654242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654242 (E_RNA) where: Base-Base interactions energy: -289.255 where: short stacking energy: -131.976 Base-Backbone interact. energy: 0.062 local terms energy: -152.461646 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.733 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -406.774383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.774383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.774383 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -119.852 Base-Backbone interact. energy: 0.094 local terms energy: -145.405835 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -361.236721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.236721 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.343 local terms energy: -131.567185 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -349.910073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910073 (E_RNA) where: Base-Base interactions energy: -230.932 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.126 local terms energy: -118.852511 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -289.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.207133 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.815 local terms energy: -105.731420 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.828 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: 77 Temperature: 1.250000 Total energy: -267.875539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.875539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.875539 (E_RNA) where: Base-Base interactions energy: -164.782 where: short stacking energy: -84.458 Base-Backbone interact. energy: -0.263 local terms energy: -102.830510 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -18.646 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -273.770284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.770284 (E_RNA) where: Base-Base interactions energy: -172.347 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.446 local terms energy: -100.978035 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -136.839998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.839998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.839998 (E_RNA) where: Base-Base interactions energy: -66.871 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.705 local terms energy: -69.263645 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -436.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.661301 (E_RNA) where: Base-Base interactions energy: -288.242 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.077 local terms energy: -148.342149 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -433.473012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.473012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.473012 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -124.591 Base-Backbone interact. energy: 2.076 local terms energy: -136.089062 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -452.051244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.051244 (E_RNA) where: Base-Base interactions energy: -314.602 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.001 local terms energy: -137.447685 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.749 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -394.769013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.769013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.769013 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -128.761 Base-Backbone interact. energy: 0.733 local terms energy: -126.830254 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -398.956369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.956369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.956369 (E_RNA) where: Base-Base interactions energy: -279.293 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.323 local terms energy: -119.339770 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -36.586 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -360.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.121449 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.048 local terms energy: -130.105745 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -33.175 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -274.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.248916 (E_RNA) where: Base-Base interactions energy: -161.982 where: short stacking energy: -76.395 Base-Backbone interact. energy: 0.260 local terms energy: -112.526605 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -277.821210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821210 (E_RNA) where: Base-Base interactions energy: -174.515 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.331 local terms energy: -102.976080 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -275.157736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.157736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.157736 (E_RNA) where: Base-Base interactions energy: -166.908 where: short stacking energy: -78.751 Base-Backbone interact. energy: -0.329 local terms energy: -107.921235 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -120.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.392444 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.336 local terms energy: -71.169957 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -447.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814985 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.049 local terms energy: -145.543659 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -459.140349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140349 (E_RNA) where: Base-Base interactions energy: -316.139 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.005 local terms energy: -142.996490 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.401 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -432.202002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.202002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.202002 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.049 local terms energy: -135.990358 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -406.327369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327369 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.067 local terms energy: -128.961292 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -372.845735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.845735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845735 (E_RNA) where: Base-Base interactions energy: -242.659 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.278 local terms energy: -129.908511 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -32.041 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -357.107701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.107701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.107701 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.122 local terms energy: -121.763822 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -263.614394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.614394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.614394 (E_RNA) where: Base-Base interactions energy: -162.629 where: short stacking energy: -78.676 Base-Backbone interact. energy: 2.429 local terms energy: -103.414278 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -20.090 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -270.833219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.833219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833219 (E_RNA) where: Base-Base interactions energy: -170.977 where: short stacking energy: -74.781 Base-Backbone interact. energy: -0.284 local terms energy: -99.571736 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -24.746 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -288.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.090266 (E_RNA) where: Base-Base interactions energy: -174.396 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.165 local terms energy: -113.529172 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -26.252 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -127.750609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.750609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.750609 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -47.352 Base-Backbone interact. energy: 1.143 local terms energy: -78.722023 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -453.366786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.366786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.366786 (E_RNA) where: Base-Base interactions energy: -318.579 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.024 local terms energy: -134.764350 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.341 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -446.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.673269 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.004 local terms energy: -142.399984 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -414.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.359423 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.860 local terms energy: -138.072761 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -375.719927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.719927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.719927 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -114.370 Base-Backbone interact. energy: -1.927 local terms energy: -131.728060 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -383.707687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.707687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.707687 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.186 local terms energy: -128.116434 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -19.988 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -332.734168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.734168 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -104.261 Base-Backbone interact. energy: -1.036 local terms energy: -124.315380 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.627 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -291.727660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.727660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.727660 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -95.779 Base-Backbone interact. energy: 1.032 local terms energy: -100.735143 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -258.040180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040180 (E_RNA) where: Base-Base interactions energy: -154.359 where: short stacking energy: -75.471 Base-Backbone interact. energy: 0.229 local terms energy: -103.910269 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -289.941728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.941728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.941728 (E_RNA) where: Base-Base interactions energy: -180.363 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.450 local terms energy: -109.128555 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -134.678015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.678015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.678015 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -45.639 Base-Backbone interact. energy: -0.073 local terms energy: -84.154071 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -461.334916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334916 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.277 local terms energy: -146.444259 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -419.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.193687 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -123.282 Base-Backbone interact. energy: -1.082 local terms energy: -144.005887 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -430.027236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.027236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.027236 (E_RNA) where: Base-Base interactions energy: -289.397 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.024 local terms energy: -140.606345 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -393.926984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.926984 (E_RNA) where: Base-Base interactions energy: -257.452 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.126 local terms energy: -136.348912 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -363.104360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.104360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.104360 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.131 local terms energy: -129.774578 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -352.301349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.301349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.301349 (E_RNA) where: Base-Base interactions energy: -224.976 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.166 local terms energy: -127.159145 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -30.966 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -292.302065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302065 (E_RNA) where: Base-Base interactions energy: -179.253 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.222 local terms energy: -112.827204 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -271.204154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.204154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.204154 (E_RNA) where: Base-Base interactions energy: -175.191 where: short stacking energy: -81.011 Base-Backbone interact. energy: 1.062 local terms energy: -97.074777 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -16.748 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -261.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.439503 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -66.538 Base-Backbone interact. energy: -1.442 local terms energy: -104.544031 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -139.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.534179 (E_RNA) where: Base-Base interactions energy: -70.155 where: short stacking energy: -51.643 Base-Backbone interact. energy: 5.569 local terms energy: -74.948523 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -462.942267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.942267 (E_RNA) where: Base-Base interactions energy: -311.053 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.143 local terms energy: -151.746556 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -426.783640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.783640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.783640 (E_RNA) where: Base-Base interactions energy: -280.151 where: short stacking energy: -117.807 Base-Backbone interact. energy: 0.872 local terms energy: -147.504566 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -36.186 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -430.043782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.043782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043782 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.791 local terms energy: -140.202230 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.589 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -381.151819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.151819 (E_RNA) where: Base-Base interactions energy: -260.649 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.062 local terms energy: -120.441094 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -346.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068334 (E_RNA) where: Base-Base interactions energy: -212.868 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.678 local terms energy: -132.522279 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -347.903708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.903708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.903708 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.259 local terms energy: -115.763504 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -282.929830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929830 (E_RNA) where: Base-Base interactions energy: -170.529 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.985 local terms energy: -111.416312 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.306 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -295.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906065 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.218 local terms energy: -102.809392 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -23.208 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -249.816665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.816665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.816665 (E_RNA) where: Base-Base interactions energy: -157.373 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.395 local terms energy: -92.048930 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -141.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.229510 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.183 local terms energy: -88.053004 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -469.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445826 (E_RNA) where: Base-Base interactions energy: -312.007 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.720 local terms energy: -156.719537 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -440.594339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.594339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.594339 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.011 local terms energy: -147.977221 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.107 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -428.160601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.160601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.160601 (E_RNA) where: Base-Base interactions energy: -292.135 where: short stacking energy: -130.965 Base-Backbone interact. energy: 0.789 local terms energy: -136.815298 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.943 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -356.340376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.340376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.340376 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.141 local terms energy: -125.686517 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -32.352 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -373.958537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958537 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -115.872 Base-Backbone interact. energy: -0.246 local terms energy: -115.074708 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -344.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.835590 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -105.624 Base-Backbone interact. energy: -1.722 local terms energy: -122.048228 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -294.920952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.920952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.920952 (E_RNA) where: Base-Base interactions energy: -182.033 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.387 local terms energy: -112.501370 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -275.890173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.890173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.890173 (E_RNA) where: Base-Base interactions energy: -175.285 where: short stacking energy: -92.329 Base-Backbone interact. energy: 0.110 local terms energy: -100.714516 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -24.024 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -306.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519740 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -88.304 Base-Backbone interact. energy: 1.495 local terms energy: -103.833773 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -129.383246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.383246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.383246 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -36.428 Base-Backbone interact. energy: 1.064 local terms energy: -86.110278 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -454.121419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.121419 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.486 local terms energy: -141.729828 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.051 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -456.572537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.572537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.572537 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.242 local terms energy: -141.065496 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -433.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.074633 (E_RNA) where: Base-Base interactions energy: -298.126 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.637 local terms energy: -134.312058 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -371.024461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.024461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.024461 (E_RNA) where: Base-Base interactions energy: -246.737 where: short stacking energy: -110.141 Base-Backbone interact. energy: -1.753 local terms energy: -122.534961 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -345.740474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.740474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.740474 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.701 local terms energy: -124.196416 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.320 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -373.268963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268963 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.206 local terms energy: -126.650459 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.101 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -300.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444270 (E_RNA) where: Base-Base interactions energy: -183.198 where: short stacking energy: -88.793 Base-Backbone interact. energy: 0.332 local terms energy: -117.578849 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -275.383750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.383750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.383750 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -83.767 Base-Backbone interact. energy: 2.764 local terms energy: -105.869152 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -24.008 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -284.305476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.305476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305476 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -77.774 Base-Backbone interact. energy: -1.116 local terms energy: -97.325544 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -10.257 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -127.657358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.657358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.657358 (E_RNA) where: Base-Base interactions energy: -53.676 where: short stacking energy: -43.301 Base-Backbone interact. energy: 0.536 local terms energy: -74.517160 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -11.007 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -455.140868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.140868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.140868 (E_RNA) where: Base-Base interactions energy: -315.887 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.018 local terms energy: -139.235688 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -453.980970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.980970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.980970 (E_RNA) where: Base-Base interactions energy: -311.985 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.004 local terms energy: -141.991769 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -421.678393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.678393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678393 (E_RNA) where: Base-Base interactions energy: -288.173 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.396 local terms energy: -133.109741 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.926 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -388.425889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.425889 (E_RNA) where: Base-Base interactions energy: -253.307 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.382 local terms energy: -134.736675 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -360.177956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.177956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.177956 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -122.830 Base-Backbone interact. energy: 0.520 local terms energy: -129.789072 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -355.972513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.972513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972513 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.063 local terms energy: -102.854408 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -302.697899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.697899 (E_RNA) where: Base-Base interactions energy: -188.025 where: short stacking energy: -79.090 Base-Backbone interact. energy: -0.147 local terms energy: -114.525579 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -277.437956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.437956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.437956 (E_RNA) where: Base-Base interactions energy: -172.619 where: short stacking energy: -70.438 Base-Backbone interact. energy: -0.312 local terms energy: -104.506979 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -246.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084748 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -68.398 Base-Backbone interact. energy: -0.199 local terms energy: -96.493331 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -132.245853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.245853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245853 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.074 local terms energy: -79.765633 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -462.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.398790 (E_RNA) where: Base-Base interactions energy: -305.110 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.706 local terms energy: -156.582925 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.053 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -447.839476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.839476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.839476 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.098 local terms energy: -139.247466 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.339 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -378.660715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.660715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660715 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.835 local terms energy: -126.757128 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -418.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.934625 (E_RNA) where: Base-Base interactions energy: -287.339 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.373 local terms energy: -131.223240 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -383.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.994955 (E_RNA) where: Base-Base interactions energy: -269.800 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.304 local terms energy: -113.891617 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -340.875440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.875440 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -106.105 Base-Backbone interact. energy: 1.877 local terms energy: -133.723935 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -300.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.494153 (E_RNA) where: Base-Base interactions energy: -186.247 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.992 local terms energy: -113.254814 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -19.999 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: 86 Temperature: 1.250000 Total energy: -280.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.379737 (E_RNA) where: Base-Base interactions energy: -183.224 where: short stacking energy: -100.181 Base-Backbone interact. energy: 0.059 local terms energy: -97.214933 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -20.305 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: 86 Temperature: 1.300000 Total energy: -269.187332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.187332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.187332 (E_RNA) where: Base-Base interactions energy: -168.496 where: short stacking energy: -79.745 Base-Backbone interact. energy: 0.583 local terms energy: -101.275113 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -129.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.372404 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.242 local terms energy: -86.414296 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -456.373424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.373424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373424 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.071 local terms energy: -144.186470 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -449.481982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.481982 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -143.850 Base-Backbone interact. energy: -1.093 local terms energy: -150.937736 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -383.334799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334799 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.196 local terms energy: -122.084818 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -404.507277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.507277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.507277 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.013 local terms energy: -135.407281 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -404.642338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642338 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.395 local terms energy: -129.275277 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -20.605 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -336.820148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.820148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.820148 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.107 local terms energy: -113.048606 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -296.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.130397 (E_RNA) where: Base-Base interactions energy: -189.641 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.349 local terms energy: -106.140284 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -260.282233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.282233 (E_RNA) where: Base-Base interactions energy: -159.723 where: short stacking energy: -66.110 Base-Backbone interact. energy: 0.735 local terms energy: -101.294320 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -286.032287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.032287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.032287 (E_RNA) where: Base-Base interactions energy: -185.047 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.217 local terms energy: -100.768552 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.728 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -140.404467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.404467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.404467 (E_RNA) where: Base-Base interactions energy: -71.110 where: short stacking energy: -37.558 Base-Backbone interact. energy: 1.213 local terms energy: -70.507185 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -18.013 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -460.250328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.250328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250328 (E_RNA) where: Base-Base interactions energy: -315.416 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.248 local terms energy: -144.586451 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -430.832764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832764 (E_RNA) where: Base-Base interactions energy: -291.972 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.777 local terms energy: -138.083611 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -394.855930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.855930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.855930 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.578 local terms energy: -130.621798 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -403.899923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899923 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.188 local terms energy: -131.942644 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -362.502728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.502728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502728 (E_RNA) where: Base-Base interactions energy: -240.745 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.315 local terms energy: -121.443032 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -32.640 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -350.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.799017 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.560 local terms energy: -115.689592 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -288.831239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.831239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831239 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.330 local terms energy: -112.525106 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -272.270073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.270073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.270073 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.127 local terms energy: -109.671238 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -23.391 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -256.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.055841 (E_RNA) where: Base-Base interactions energy: -168.817 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.834 local terms energy: -86.404937 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -126.256948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.256948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.256948 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -37.870 Base-Backbone interact. energy: 1.301 local terms energy: -85.043925 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -465.079316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.079316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.079316 (E_RNA) where: Base-Base interactions energy: -309.440 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.092 local terms energy: -155.547040 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.770 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -459.871320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.871320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871320 (E_RNA) where: Base-Base interactions energy: -322.602 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.152 local terms energy: -137.117299 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -402.519182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.519182 (E_RNA) where: Base-Base interactions energy: -270.286 where: short stacking energy: -112.047 Base-Backbone interact. energy: -1.046 local terms energy: -131.187072 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -375.566248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.566248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.566248 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.347 local terms energy: -128.464711 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -391.070087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.070087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.070087 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.381 local terms energy: -126.014609 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.050 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -347.144051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.144051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.144051 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.165 local terms energy: -122.568112 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -271.434018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.434018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.434018 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.463 local terms energy: -102.576645 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -266.487652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.487652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.487652 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.118 local terms energy: -97.707705 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -20.227 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: 89 Temperature: 1.300000 Total energy: -147.069885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.069885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.069885 (E_RNA) where: Base-Base interactions energy: -59.521 where: short stacking energy: -52.902 Base-Backbone interact. energy: -1.327 local terms energy: -86.221592 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -115.679909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.679909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.679909 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -28.123 Base-Backbone interact. energy: 0.126 local terms energy: -76.864937 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -460.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997987 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -140.437 Base-Backbone interact. energy: 0.225 local terms energy: -144.398521 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -444.589674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.589674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.589674 (E_RNA) where: Base-Base interactions energy: -298.332 where: short stacking energy: -127.635 Base-Backbone interact. energy: -2.260 local terms energy: -143.998108 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -15.744 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -422.242076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.242076 (E_RNA) where: Base-Base interactions energy: -283.319 where: short stacking energy: -130.012 Base-Backbone interact. energy: -1.213 local terms energy: -137.710715 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -377.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.483040 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -124.022 Base-Backbone interact. energy: -1.860 local terms energy: -120.779277 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -374.165002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.165002 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.316 local terms energy: -129.494096 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -368.624843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624843 (E_RNA) where: Base-Base interactions energy: -245.920 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.763 local terms energy: -121.942353 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -295.413679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.413679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413679 (E_RNA) where: Base-Base interactions energy: -188.300 where: short stacking energy: -80.275 Base-Backbone interact. energy: 2.109 local terms energy: -109.222811 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -261.343198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.343198 (E_RNA) where: Base-Base interactions energy: -170.316 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.676 local terms energy: -90.351277 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -144.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.129376 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.514 local terms energy: -93.194426 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.702112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.702112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.702112 (E_RNA) where: Base-Base interactions energy: -50.258 where: short stacking energy: -29.728 Base-Backbone interact. energy: -1.477 local terms energy: -77.966876 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: 6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -457.112729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.112729 (E_RNA) where: Base-Base interactions energy: -305.331 where: short stacking energy: -136.244 Base-Backbone interact. energy: 0.377 local terms energy: -152.158463 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -431.028000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.028000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028000 (E_RNA) where: Base-Base interactions energy: -284.347 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.939 local terms energy: -145.741764 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -430.805448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.805448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.805448 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.678 local terms energy: -132.615292 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -378.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178184 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.581 local terms energy: -134.823377 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -31.943 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -376.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.375231 (E_RNA) where: Base-Base interactions energy: -237.775 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.155 local terms energy: -138.444846 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -393.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.608404 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -123.177 Base-Backbone interact. energy: 0.477 local terms energy: -126.282116 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.197 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -303.326595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.326595 (E_RNA) where: Base-Base interactions energy: -205.193 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.249 local terms energy: -97.885033 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -286.392215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392215 (E_RNA) where: Base-Base interactions energy: -180.352 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.295 local terms energy: -105.745507 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -127.511850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.511850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.511850 (E_RNA) where: Base-Base interactions energy: -48.566 where: short stacking energy: -42.201 Base-Backbone interact. energy: 0.147 local terms energy: -79.093489 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -139.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.363977 (E_RNA) where: Base-Base interactions energy: -54.511 where: short stacking energy: -35.864 Base-Backbone interact. energy: 0.059 local terms energy: -84.911524 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -451.503240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.503240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.503240 (E_RNA) where: Base-Base interactions energy: -306.600 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.386 local terms energy: -144.516659 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -421.149918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.149918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.149918 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.076 local terms energy: -144.305958 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.408 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: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -428.684585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.684585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.684585 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -128.431 Base-Backbone interact. energy: -2.054 local terms energy: -148.059860 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -375.250072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250072 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.188 local terms energy: -127.308788 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -418.561639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.561639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.561639 (E_RNA) where: Base-Base interactions energy: -281.472 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.003 local terms energy: -137.086750 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -361.127000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127000 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.366 local terms energy: -119.680871 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -288.875201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.875201 (E_RNA) where: Base-Base interactions energy: -174.092 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.209 local terms energy: -114.574379 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -18.052 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -277.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492272 (E_RNA) where: Base-Base interactions energy: -176.257 where: short stacking energy: -81.941 Base-Backbone interact. energy: 1.384 local terms energy: -102.619831 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -26.869 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -148.327255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.327255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327255 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.649 local terms energy: -94.507200 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -7.862 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -131.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.771909 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -22.921 Base-Backbone interact. energy: -0.786 local terms energy: -80.080137 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: 9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -444.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.508993 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.197 local terms energy: -135.925919 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -425.131107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.131107 (E_RNA) where: Base-Base interactions energy: -279.992 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.044 local terms energy: -145.094493 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -418.450212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.450212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450212 (E_RNA) where: Base-Base interactions energy: -277.264 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.573 local terms energy: -140.612765 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -421.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.697426 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.286 local terms energy: -140.025270 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -388.200871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200871 (E_RNA) where: Base-Base interactions energy: -250.984 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.316 local terms energy: -136.900976 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -394.800227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.800227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800227 (E_RNA) where: Base-Base interactions energy: -272.369 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.164 local terms energy: -122.267541 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -280.802539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.802539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.802539 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.009 local terms energy: -121.918316 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -25.972 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -279.080252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.080252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.080252 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.618 local terms energy: -112.592487 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -150.499080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.499080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.499080 (E_RNA) where: Base-Base interactions energy: -75.677 where: short stacking energy: -35.379 Base-Backbone interact. energy: 0.075 local terms energy: -74.896901 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -132.266766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.266766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.266766 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -40.438 Base-Backbone interact. energy: -0.448 local terms energy: -76.006660 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -443.094845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.094845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.094845 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -130.562 Base-Backbone interact. energy: -0.438 local terms energy: -141.069377 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -429.371596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.371596 (E_RNA) where: Base-Base interactions energy: -284.703 where: short stacking energy: -128.887 Base-Backbone interact. energy: -1.947 local terms energy: -142.721331 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.680 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -429.406872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.406872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.406872 (E_RNA) where: Base-Base interactions energy: -286.910 where: short stacking energy: -127.395 Base-Backbone interact. energy: -1.231 local terms energy: -141.266268 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -404.435339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.435339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435339 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.679 local terms energy: -146.718370 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -379.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.097613 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.343 local terms energy: -132.202458 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -356.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917929 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.242 local terms energy: -129.689677 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -279.378819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.378819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.378819 (E_RNA) where: Base-Base interactions energy: -161.952 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.369 local terms energy: -117.057628 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -22.821 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -251.193188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.193188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.193188 (E_RNA) where: Base-Base interactions energy: -138.811 where: short stacking energy: -69.086 Base-Backbone interact. energy: 0.113 local terms energy: -112.495186 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -136.907160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.907160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.907160 (E_RNA) where: Base-Base interactions energy: -51.665 where: short stacking energy: -45.869 Base-Backbone interact. energy: -0.308 local terms energy: -84.934014 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -140.861673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.861673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.861673 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -53.967 Base-Backbone interact. energy: -0.580 local terms energy: -83.536809 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -5.577 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: 95 Temperature: 0.900000 Total energy: -453.538637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.538637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.538637 (E_RNA) where: Base-Base interactions energy: -305.396 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.008 local terms energy: -148.134890 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -426.330011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.330011 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -134.142 Base-Backbone interact. energy: -1.469 local terms energy: -129.066352 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.411 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -432.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.136141 (E_RNA) where: Base-Base interactions energy: -289.369 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.157 local terms energy: -142.610177 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -416.049587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.049587 (E_RNA) where: Base-Base interactions energy: -279.829 where: short stacking energy: -131.505 Base-Backbone interact. energy: 1.569 local terms energy: -137.789542 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -358.142407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142407 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.173 local terms energy: -111.264217 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.066 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -376.399180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.399180 (E_RNA) where: Base-Base interactions energy: -243.680 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.762 local terms energy: -131.957963 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -33.845 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -277.596741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.596741 (E_RNA) where: Base-Base interactions energy: -181.955 where: short stacking energy: -74.781 Base-Backbone interact. energy: 0.004 local terms energy: -95.646153 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -274.187646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.187646 (E_RNA) where: Base-Base interactions energy: -170.124 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.536 local terms energy: -103.527145 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -17.443 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -126.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.337172 (E_RNA) where: Base-Base interactions energy: -57.826 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.328 local terms energy: -68.182729 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -131.388399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.388399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.388399 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -53.901 Base-Backbone interact. energy: -0.331 local terms energy: -75.199381 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -464.584960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.584960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.584960 (E_RNA) where: Base-Base interactions energy: -310.806 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.009 local terms energy: -153.769853 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.016 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -455.089524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.089524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.089524 (E_RNA) where: Base-Base interactions energy: -312.903 where: short stacking energy: -137.228 Base-Backbone interact. energy: 0.037 local terms energy: -142.222810 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -428.292470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.292470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.292470 (E_RNA) where: Base-Base interactions energy: -296.054 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.355 local terms energy: -131.882868 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -410.103808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.103808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.103808 (E_RNA) where: Base-Base interactions energy: -279.282 where: short stacking energy: -119.313 Base-Backbone interact. energy: -0.990 local terms energy: -129.831496 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -394.014900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.014900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.014900 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.123 local terms energy: -130.410128 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -36.615 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -334.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311084 (E_RNA) where: Base-Base interactions energy: -204.947 where: short stacking energy: -91.779 Base-Backbone interact. energy: -2.793 local terms energy: -126.570708 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -294.168951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.168951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.168951 (E_RNA) where: Base-Base interactions energy: -180.386 where: short stacking energy: -73.466 Base-Backbone interact. energy: -1.339 local terms energy: -112.444142 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -15.737 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -286.291511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.291511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.291511 (E_RNA) where: Base-Base interactions energy: -181.133 where: short stacking energy: -71.509 Base-Backbone interact. energy: 1.086 local terms energy: -106.243796 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -131.571115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.571115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.571115 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -49.990 Base-Backbone interact. energy: -1.190 local terms energy: -79.627702 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -3.338 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -129.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.650431 (E_RNA) where: Base-Base interactions energy: -47.405 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.217 local terms energy: -82.027927 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: 4.519 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -444.872426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.872426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872426 (E_RNA) where: Base-Base interactions energy: -294.031 where: short stacking energy: -144.156 Base-Backbone interact. energy: 1.315 local terms energy: -152.156836 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -437.747522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.747522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.747522 (E_RNA) where: Base-Base interactions energy: -293.774 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.375 local terms energy: -143.597683 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -454.901966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.901966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.901966 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.418 local terms energy: -145.637801 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -47.724 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -421.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.179806 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -124.900 Base-Backbone interact. energy: 0.895 local terms energy: -133.690758 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -10.777 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -397.034298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.034298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034298 (E_RNA) where: Base-Base interactions energy: -279.050 where: short stacking energy: -117.604 Base-Backbone interact. energy: -0.635 local terms energy: -117.349122 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -346.337565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.337565 (E_RNA) where: Base-Base interactions energy: -235.626 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.119 local terms energy: -110.592701 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -287.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.474095 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -86.824 Base-Backbone interact. energy: 1.144 local terms energy: -110.545167 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -27.551 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -259.343292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.343292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.343292 (E_RNA) where: Base-Base interactions energy: -162.936 where: short stacking energy: -67.976 Base-Backbone interact. energy: -0.364 local terms energy: -96.043942 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -13.621 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -145.220987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.220987 (E_RNA) where: Base-Base interactions energy: -63.989 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.392 local terms energy: -80.839328 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -13.638 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -131.979645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.979645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.979645 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -38.287 Base-Backbone interact. energy: -0.737 local terms energy: -63.509847 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -469.655161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655161 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.022 local terms energy: -146.595589 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -443.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.873042 (E_RNA) where: Base-Base interactions energy: -312.547 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.320 local terms energy: -131.006135 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -432.761233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.761233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.761233 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.604 local terms energy: -124.830447 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -450.596446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.596446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596446 (E_RNA) where: Base-Base interactions energy: -306.378 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.022 local terms energy: -144.196688 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.652 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -391.607682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.607682 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.523 local terms energy: -126.010189 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -344.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.513258 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.162 local terms energy: -128.668305 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -279.677278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.677278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.677278 (E_RNA) where: Base-Base interactions energy: -174.519 where: short stacking energy: -61.362 Base-Backbone interact. energy: -1.141 local terms energy: -104.017064 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -13.710 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -242.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.674614 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -67.528 Base-Backbone interact. energy: -0.132 local terms energy: -100.461531 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -142.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.403416 (E_RNA) where: Base-Base interactions energy: -54.083 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.387 local terms energy: -87.933973 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -131.147313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.147313 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.207 local terms energy: -85.973380 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -465.698553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.698553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.698553 (E_RNA) where: Base-Base interactions energy: -317.957 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.145 local terms energy: -147.596257 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -471.007613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.007613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007613 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.424 local terms energy: -146.882534 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -431.790808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790808 (E_RNA) where: Base-Base interactions energy: -303.037 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.157 local terms energy: -128.596789 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.680 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -404.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664121 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.098 local terms energy: -137.641611 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.568 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -389.650717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650717 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.772 local terms energy: -122.631971 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -347.154259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.154259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.154259 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -102.158 Base-Backbone interact. energy: -0.654 local terms energy: -118.932832 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -290.674692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.674692 (E_RNA) where: Base-Base interactions energy: -182.589 where: short stacking energy: -90.599 Base-Backbone interact. energy: 0.744 local terms energy: -108.830216 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -256.864408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.864408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.864408 (E_RNA) where: Base-Base interactions energy: -156.225 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.209 local terms energy: -100.430286 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -147.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.184165 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.506 local terms energy: -82.593185 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -140.311505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.311505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.311505 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.268 local terms energy: -75.543753 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: 2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -459.640897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.640897 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.238 local terms energy: -142.804554 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -470.774691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.774691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.774691 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.325 local terms energy: -146.909415 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.723 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -410.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.204597 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -112.181 Base-Backbone interact. energy: 2.916 local terms energy: -139.543740 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -429.225298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.225298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.225298 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -127.969 Base-Backbone interact. energy: 0.085 local terms energy: -132.029204 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.931 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -394.480283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.480283 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -114.594 Base-Backbone interact. energy: -1.555 local terms energy: -115.535448 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -31.506 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -327.747795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747795 (E_RNA) where: Base-Base interactions energy: -221.666 where: short stacking energy: -103.817 Base-Backbone interact. energy: -1.010 local terms energy: -105.072411 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -30.426 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -303.258835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.258835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.258835 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -97.277 Base-Backbone interact. energy: 0.352 local terms energy: -111.518065 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -289.370709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.370709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.370709 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -80.039 Base-Backbone interact. energy: -1.839 local terms energy: -103.224909 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -16.411 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -148.448847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.448847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.448847 (E_RNA) where: Base-Base interactions energy: -66.711 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.611 local terms energy: -81.127427 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -137.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.455576 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.180 local terms energy: -84.071052 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -451.091524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.091524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.091524 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.277 local terms energy: -134.284935 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -455.076117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.076117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.076117 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.601 local terms energy: -146.985900 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -44.323 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -423.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.759901 (E_RNA) where: Base-Base interactions energy: -287.299 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.224 local terms energy: -136.236538 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.914 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -424.889701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.889701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.889701 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.088 local terms energy: -131.609424 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.899 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -402.912538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.912538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912538 (E_RNA) where: Base-Base interactions energy: -286.170 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.102 local terms energy: -116.640874 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -352.501032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.501032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.501032 (E_RNA) where: Base-Base interactions energy: -230.002 where: short stacking energy: -108.946 Base-Backbone interact. energy: -1.215 local terms energy: -121.284464 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -33.944 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -282.655138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.655138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.655138 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -84.568 Base-Backbone interact. energy: 0.428 local terms energy: -106.977963 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -296.114693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.114693 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -90.932 Base-Backbone interact. energy: -1.049 local terms energy: -94.923296 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -142.555912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.555912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.555912 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -25.855 Base-Backbone interact. energy: -1.289 local terms energy: -90.797143 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -122.223286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.223286 (E_RNA) where: Base-Base interactions energy: -39.279 where: short stacking energy: -37.564 Base-Backbone interact. energy: -1.759 local terms energy: -81.185277 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -0.829 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -461.721326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.721326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.721326 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.099 local terms energy: -149.409495 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -443.330371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.330371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330371 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.008 local terms energy: -140.777508 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -42.045 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -436.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.852854 (E_RNA) where: Base-Base interactions energy: -289.217 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.946 local terms energy: -146.689619 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -435.640862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.640862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.640862 (E_RNA) where: Base-Base interactions energy: -301.795 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.737 local terms energy: -133.108583 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -360.000723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.000723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.000723 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.236 local terms energy: -129.440615 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -28.049 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -405.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794671 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.059 local terms energy: -109.578289 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -17.611 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -292.011064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.011064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.011064 (E_RNA) where: Base-Base interactions energy: -193.808 where: short stacking energy: -82.682 Base-Backbone interact. energy: -1.366 local terms energy: -96.837102 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -281.494405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.494405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.494405 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.054 local terms energy: -111.510986 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -22.873 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -157.549127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.549127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.549127 (E_RNA) where: Base-Base interactions energy: -74.062 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.519 local terms energy: -82.967416 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -124.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.231716 (E_RNA) where: Base-Base interactions energy: -34.463 where: short stacking energy: -33.358 Base-Backbone interact. energy: 0.366 local terms energy: -90.135320 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: 3.272 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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -467.987547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.987547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.987547 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.246 local terms energy: -151.770243 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -44.651 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -445.113444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.113444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.113444 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.350 local terms energy: -138.081623 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.004 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -428.962048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.962048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.962048 (E_RNA) where: Base-Base interactions energy: -295.151 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.068 local terms energy: -133.742930 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -400.497262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.497262 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -112.234 Base-Backbone interact. energy: -1.050 local terms energy: -138.011178 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.288 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -368.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.391994 (E_RNA) where: Base-Base interactions energy: -248.163 where: short stacking energy: -115.527 Base-Backbone interact. energy: 0.687 local terms energy: -120.915810 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -379.835314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.835314 (E_RNA) where: Base-Base interactions energy: -253.881 where: short stacking energy: -106.057 Base-Backbone interact. energy: 0.314 local terms energy: -126.268294 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -32.095 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -288.709737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.709737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.709737 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -74.919 Base-Backbone interact. energy: -0.536 local terms energy: -88.857235 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -263.365141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365141 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.318 local terms energy: -104.664597 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -152.552233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.552233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.552233 (E_RNA) where: Base-Base interactions energy: -72.496 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.461 local terms energy: -79.594922 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -116.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.373641 (E_RNA) where: Base-Base interactions energy: -40.955 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.591 local terms energy: -74.827812 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: 1.026 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -453.206794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.206794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.206794 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.782 local terms energy: -151.085913 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -447.414316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.414316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.414316 (E_RNA) where: Base-Base interactions energy: -305.983 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.110 local terms energy: -141.321208 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.401 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -427.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.366202 (E_RNA) where: Base-Base interactions energy: -286.219 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.674 local terms energy: -140.473062 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -406.575648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.575648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.575648 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.197 local terms energy: -138.157293 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.018 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -385.558875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.558875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.558875 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.142 local terms energy: -134.520184 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.489 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -367.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.422089 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.353 local terms energy: -131.325025 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -338.854325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.854325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.854325 (E_RNA) where: Base-Base interactions energy: -219.644 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.390 local terms energy: -118.820881 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.052 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -265.715357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.715357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.715357 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.813 local terms energy: -95.719015 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -19.064 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -133.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976650 (E_RNA) where: Base-Base interactions energy: -50.252 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.271 local terms energy: -83.453823 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -18.006 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: 104 Temperature: 1.350000 Total energy: -129.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.346813 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -42.563 Base-Backbone interact. energy: 1.090 local terms energy: -86.549445 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -2.431 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -446.258748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.258748 (E_RNA) where: Base-Base interactions energy: -298.142 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.695 local terms energy: -147.421662 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -462.062790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062790 (E_RNA) where: Base-Base interactions energy: -320.306 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.510 local terms energy: -141.247072 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -432.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.495046 (E_RNA) where: Base-Base interactions energy: -295.508 where: short stacking energy: -124.688 Base-Backbone interact. energy: 0.015 local terms energy: -137.002398 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -19.474 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -420.011945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.011945 (E_RNA) where: Base-Base interactions energy: -285.996 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.027 local terms energy: -133.989319 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -17.294 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -398.622650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.622650 (E_RNA) where: Base-Base interactions energy: -272.981 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.589 local terms energy: -125.052378 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -368.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110268 (E_RNA) where: Base-Base interactions energy: -228.507 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.097 local terms energy: -139.507020 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -37.656 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -326.971566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.971566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.971566 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.323 local terms energy: -117.103132 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -281.011629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.011629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.011629 (E_RNA) where: Base-Base interactions energy: -176.300 where: short stacking energy: -83.504 Base-Backbone interact. energy: 1.105 local terms energy: -105.816940 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -138.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.668118 (E_RNA) where: Base-Base interactions energy: -55.351 where: short stacking energy: -52.831 Base-Backbone interact. energy: 0.041 local terms energy: -83.358602 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -133.330866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.330866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.330866 (E_RNA) where: Base-Base interactions energy: -47.197 where: short stacking energy: -38.180 Base-Backbone interact. energy: -1.087 local terms energy: -85.046942 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -0.485 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -466.428399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.428399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428399 (E_RNA) where: Base-Base interactions energy: -321.501 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.706 local terms energy: -144.221485 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -427.527125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.527125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.527125 (E_RNA) where: Base-Base interactions energy: -295.635 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.705 local terms energy: -131.186863 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -430.907544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.907544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.907544 (E_RNA) where: Base-Base interactions energy: -302.054 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.635 local terms energy: -128.218158 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -413.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.289112 (E_RNA) where: Base-Base interactions energy: -282.357 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.506 local terms energy: -130.426264 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -400.467329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.467329 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.251 local terms energy: -133.435108 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -356.728976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.728976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.728976 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.782 local terms energy: -129.649778 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -303.163535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.163535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.163535 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.373 local terms energy: -111.462032 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -26.011 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -304.639685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.639685 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.120 local terms energy: -105.939480 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -128.912479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.912479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.912479 (E_RNA) where: Base-Base interactions energy: -49.041 where: short stacking energy: -30.464 Base-Backbone interact. energy: -0.733 local terms energy: -79.138759 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: 6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -161.675278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.675278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.675278 (E_RNA) where: Base-Base interactions energy: -85.979 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.233 local terms energy: -75.463068 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -473.175454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.175454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.175454 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.214 local terms energy: -152.095448 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -426.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.986593 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.138 local terms energy: -148.373489 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -399.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661665 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -112.190 Base-Backbone interact. energy: -1.143 local terms energy: -134.526082 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.332 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -403.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.250289 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.309 local terms energy: -135.764948 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -390.328504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.328504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.328504 (E_RNA) where: Base-Base interactions energy: -263.038 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.198 local terms energy: -127.092568 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.700 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -375.279875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.279875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.279875 (E_RNA) where: Base-Base interactions energy: -239.049 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.198 local terms energy: -136.032790 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -295.390568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.390568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.390568 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -86.550 Base-Backbone interact. energy: 0.679 local terms energy: -105.566435 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -27.842 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -292.057282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.057282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.057282 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -83.111 Base-Backbone interact. energy: 0.370 local terms energy: -97.022856 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -133.243422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.243422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.243422 (E_RNA) where: Base-Base interactions energy: -52.900 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.347 local terms energy: -79.995686 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -135.101157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.101157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.101157 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.627 local terms energy: -92.378471 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -465.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.220028 (E_RNA) where: Base-Base interactions energy: -324.289 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.062 local terms energy: -140.869154 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -422.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.457761 (E_RNA) where: Base-Base interactions energy: -283.082 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.831 local terms energy: -138.544881 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -420.257413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.257413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.257413 (E_RNA) where: Base-Base interactions energy: -283.679 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.063 local terms energy: -136.515534 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -398.220966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.220966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.220966 (E_RNA) where: Base-Base interactions energy: -272.503 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.176 local terms energy: -124.542109 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -391.626124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.626124 (E_RNA) where: Base-Base interactions energy: -261.347 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.477 local terms energy: -129.802602 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -354.165192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.165192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.165192 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.366 local terms energy: -122.269198 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -35.103 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -295.686634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.686634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686634 (E_RNA) where: Base-Base interactions energy: -168.376 where: short stacking energy: -78.569 Base-Backbone interact. energy: 1.092 local terms energy: -128.401776 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -22.888 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: 108 Temperature: 1.250000 Total energy: -259.821006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.821006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.821006 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.594 local terms energy: -92.941117 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -139.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.072904 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -39.182 Base-Backbone interact. energy: 0.161 local terms energy: -73.018090 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -128.062524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.062524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.062524 (E_RNA) where: Base-Base interactions energy: -54.798 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.252 local terms energy: -73.012144 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -472.549416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549416 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.409 local terms energy: -139.034771 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -428.864931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.864931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.864931 (E_RNA) where: Base-Base interactions energy: -287.085 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.160 local terms energy: -141.619621 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -427.787438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.787438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.787438 (E_RNA) where: Base-Base interactions energy: -292.640 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.281 local terms energy: -135.428329 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -43.276 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -415.222486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.222486 (E_RNA) where: Base-Base interactions energy: -284.090 where: short stacking energy: -118.351 Base-Backbone interact. energy: -2.194 local terms energy: -128.938653 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -36.506 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -404.356679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.356679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356679 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.115 local terms energy: -130.478927 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -17.730 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -299.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.736666 (E_RNA) where: Base-Base interactions energy: -185.406 where: short stacking energy: -86.303 Base-Backbone interact. energy: 0.116 local terms energy: -114.446932 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -21.959 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: 109 Temperature: 1.200000 Total energy: -332.972202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.972202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.972202 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.082 local terms energy: -115.546485 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -324.362027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.362027 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -94.248 Base-Backbone interact. energy: -0.989 local terms energy: -119.389506 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -26.933 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -137.603973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.603973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.603973 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.174 local terms energy: -95.347052 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -124.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.229548 (E_RNA) where: Base-Base interactions energy: -40.952 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.554 local terms energy: -82.723828 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -1.256 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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -457.455824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.455824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.455824 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.214 local terms energy: -144.488843 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -434.747493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.747493 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.002 local terms energy: -141.019009 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.269 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -426.087548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.087548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.087548 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.360 local terms energy: -124.896772 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -396.243817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.243817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.243817 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -110.591 Base-Backbone interact. energy: -1.159 local terms energy: -130.769642 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -404.050500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.050500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.050500 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.149 local terms energy: -141.830268 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -300.960407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.960407 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.286 local terms energy: -114.964773 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -25.493 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -326.369271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.369271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.369271 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -96.949 Base-Backbone interact. energy: 2.755 local terms energy: -112.619699 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.883 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -275.588037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.588037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.588037 (E_RNA) where: Base-Base interactions energy: -173.446 where: short stacking energy: -100.824 Base-Backbone interact. energy: -1.080 local terms energy: -101.062220 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -140.364935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.364935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.364935 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.562 local terms energy: -86.489054 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -2.898 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -125.241804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.241804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.241804 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -30.630 Base-Backbone interact. energy: -0.310 local terms energy: -87.982364 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -454.172367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.172367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.172367 (E_RNA) where: Base-Base interactions energy: -312.920 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.658 local terms energy: -140.594788 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -426.582113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.582113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.582113 (E_RNA) where: Base-Base interactions energy: -287.951 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.024 local terms energy: -138.607307 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -437.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.861735 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -128.264 Base-Backbone interact. energy: -1.792 local terms energy: -141.004300 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -401.498487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.498487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.498487 (E_RNA) where: Base-Base interactions energy: -262.420 where: short stacking energy: -124.333 Base-Backbone interact. energy: 0.164 local terms energy: -139.243000 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.742 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -419.745946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.745946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.745946 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.100 local terms energy: -132.071105 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -14.398 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -353.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.880532 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.120 local terms energy: -122.867800 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -287.427405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427405 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.748 local terms energy: -98.027277 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -310.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963491 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.663 local terms energy: -114.879424 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -25.051 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -127.444763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.444763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.444763 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -35.573 Base-Backbone interact. energy: 1.076 local terms energy: -82.591184 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -119.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.561134 (E_RNA) where: Base-Base interactions energy: -46.112 where: short stacking energy: -35.826 Base-Backbone interact. energy: 1.118 local terms energy: -74.567212 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -455.590109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.590109 (E_RNA) where: Base-Base interactions energy: -314.339 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.493 local terms energy: -140.758301 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.035 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -427.053084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.053084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.053084 (E_RNA) where: Base-Base interactions energy: -288.674 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.767 local terms energy: -137.612184 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -17.708 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -419.506531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.506531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.506531 (E_RNA) where: Base-Base interactions energy: -288.340 where: short stacking energy: -128.783 Base-Backbone interact. energy: -1.363 local terms energy: -129.803392 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.110 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -448.273333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.273333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.273333 (E_RNA) where: Base-Base interactions energy: -305.518 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.234 local terms energy: -142.522113 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.972 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -383.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587566 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -118.372 Base-Backbone interact. energy: -0.919 local terms energy: -121.168974 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -14.766 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -379.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293616 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.042 local terms energy: -130.098546 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -333.667963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.667963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.667963 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -98.671 Base-Backbone interact. energy: -1.387 local terms energy: -115.210271 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -279.200197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.200197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.200197 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.413 local terms energy: -105.134439 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -134.653550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.653550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.653550 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.889 local terms energy: -79.834809 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -127.727251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.727251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.727251 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -43.222 Base-Backbone interact. energy: 0.158 local terms energy: -79.585327 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -448.134908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134908 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.702 local terms energy: -133.353758 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -433.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.995231 (E_RNA) where: Base-Base interactions energy: -295.508 where: short stacking energy: -120.752 Base-Backbone interact. energy: 0.052 local terms energy: -138.539114 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.040 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -414.399191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.399191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.399191 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.330 local terms energy: -128.161738 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -440.636558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.636558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.636558 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.003 local terms energy: -129.410400 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -370.964151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.964151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964151 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.278 local terms energy: -127.791558 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -27.960 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: 113 Temperature: 1.150000 Total energy: -392.587298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587298 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.195 local terms energy: -128.013379 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -317.547828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.547828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.547828 (E_RNA) where: Base-Base interactions energy: -196.929 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.146 local terms energy: -120.472736 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -23.920 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -267.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.443351 (E_RNA) where: Base-Base interactions energy: -163.716 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.024 local terms energy: -103.703096 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.548 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -138.487372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.487372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487372 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.401 local terms energy: -76.616330 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -14.398 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -132.262373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.262373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.262373 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -44.530 Base-Backbone interact. energy: -0.512 local terms energy: -81.064340 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -11.961 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -437.246255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.246255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.246255 (E_RNA) where: Base-Base interactions energy: -289.165 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.235 local terms energy: -147.846638 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.885 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -424.928431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.928431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928431 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.488 local terms energy: -139.322942 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.063 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: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -438.808129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808129 (E_RNA) where: Base-Base interactions energy: -295.499 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.004 local terms energy: -143.305012 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -383.907817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.907817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.907817 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.707 local terms energy: -122.206828 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -403.119180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.119180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.119180 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.007 local terms energy: -132.669966 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -34.275 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -377.137663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.137663 (E_RNA) where: Base-Base interactions energy: -246.314 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.353 local terms energy: -130.470356 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -32.637 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -281.781410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.781410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781410 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.482 local terms energy: -96.662092 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -261.141481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.141481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.141481 (E_RNA) where: Base-Base interactions energy: -161.798 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.830 local terms energy: -98.514139 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -19.063 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -129.032504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.032504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.032504 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.559 local terms energy: -74.806757 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.046 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -128.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.956205 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.322 local terms energy: -81.604922 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -444.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.004225 (E_RNA) where: Base-Base interactions energy: -296.779 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.631 local terms energy: -146.594541 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -454.907546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907546 (E_RNA) where: Base-Base interactions energy: -308.939 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.506 local terms energy: -145.462516 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.573 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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -429.157436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.157436 (E_RNA) where: Base-Base interactions energy: -286.459 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.514 local terms energy: -142.184900 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -398.291953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.291953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.291953 (E_RNA) where: Base-Base interactions energy: -275.078 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.408 local terms energy: -122.806613 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -32.720 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.076448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076448 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.124 local terms energy: -132.884349 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -364.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341756 (E_RNA) where: Base-Base interactions energy: -239.058 where: short stacking energy: -106.447 Base-Backbone interact. energy: 0.451 local terms energy: -125.735327 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.033 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -299.780827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780827 (E_RNA) where: Base-Base interactions energy: -189.003 where: short stacking energy: -101.443 Base-Backbone interact. energy: -1.452 local terms energy: -109.325993 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -277.897990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.897990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897990 (E_RNA) where: Base-Base interactions energy: -177.281 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.484 local terms energy: -100.133151 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -129.015533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.015533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.015533 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -42.898 Base-Backbone interact. energy: -2.081 local terms energy: -70.090734 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: 3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -127.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.103461 (E_RNA) where: Base-Base interactions energy: -43.592 where: short stacking energy: -35.151 Base-Backbone interact. energy: -1.162 local terms energy: -82.349053 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -460.712424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.712424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712424 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.325 local terms energy: -147.017192 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.212 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -429.522834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.522834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.522834 (E_RNA) where: Base-Base interactions energy: -291.114 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.249 local terms energy: -138.160057 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -421.912576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.912576 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.290 local terms energy: -147.076768 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -42.099 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -393.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.989538 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.003 local terms energy: -137.713878 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -388.733045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.733045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.733045 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -117.625 Base-Backbone interact. energy: -1.411 local terms energy: -125.431920 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -376.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841775 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.078 local terms energy: -125.671186 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -297.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.001611 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.390 local terms energy: -115.867561 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -273.497804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.497804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.497804 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.977 local terms energy: -108.247890 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -138.673598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.673598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673598 (E_RNA) where: Base-Base interactions energy: -52.410 where: short stacking energy: -42.276 Base-Backbone interact. energy: 0.514 local terms energy: -86.777638 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -134.315902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315902 (E_RNA) where: Base-Base interactions energy: -59.315 where: short stacking energy: -29.487 Base-Backbone interact. energy: 0.732 local terms energy: -75.732194 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -457.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137175 (E_RNA) where: Base-Base interactions energy: -319.411 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.156 local terms energy: -137.570371 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -43.602 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -429.896138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.896138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.896138 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.313 local terms energy: -130.260826 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -413.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.192914 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -125.818 Base-Backbone interact. energy: 1.775 local terms energy: -127.440382 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -408.645709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.645709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.645709 (E_RNA) where: Base-Base interactions energy: -271.990 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.078 local terms energy: -136.577532 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -36.290 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -402.713207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.713207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.713207 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.018 local terms energy: -132.846174 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -370.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739410 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.307 local terms energy: -121.700598 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -256.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.251631 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.089 local terms energy: -106.190848 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -13.404 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -276.191233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.191233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.191233 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.118 local terms energy: -103.886693 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -20.653 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: 117 Temperature: 1.300000 Total energy: -126.789383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.789383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.789383 (E_RNA) where: Base-Base interactions energy: -40.508 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.558 local terms energy: -85.723926 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.213158 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.325 local terms energy: -93.226643 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -446.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.378934 (E_RNA) where: Base-Base interactions energy: -309.914 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.181 local terms energy: -136.283433 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -45.203 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -456.599382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.599382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.599382 (E_RNA) where: Base-Base interactions energy: -309.810 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.443 local terms energy: -146.345940 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -423.184813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.184813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.184813 (E_RNA) where: Base-Base interactions energy: -287.976 where: short stacking energy: -124.747 Base-Backbone interact. energy: -1.474 local terms energy: -133.735005 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -417.984719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.984719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.984719 (E_RNA) where: Base-Base interactions energy: -279.181 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.008 local terms energy: -138.795574 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -369.091810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091810 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.548 local terms energy: -129.091237 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -371.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649573 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.627 local terms energy: -119.689194 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -285.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.318107 (E_RNA) where: Base-Base interactions energy: -176.370 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.177 local terms energy: -108.770542 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -19.072 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: 118 Temperature: 1.250000 Total energy: -232.213711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.213711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.213711 (E_RNA) where: Base-Base interactions energy: -143.109 where: short stacking energy: -70.836 Base-Backbone interact. energy: -1.089 local terms energy: -88.015406 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -16.524 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -132.554926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.554926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.554926 (E_RNA) where: Base-Base interactions energy: -55.511 where: short stacking energy: -41.909 Base-Backbone interact. energy: 2.023 local terms energy: -79.066952 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -122.928306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.928306 (E_RNA) where: Base-Base interactions energy: -56.052 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.679 local terms energy: -66.197316 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 5.305 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: 119 Temperature: 0.900000 Total energy: -440.873134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.873134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.873134 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.021 local terms energy: -147.665181 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -42.252 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: 119 Temperature: 0.950000 Total energy: -447.620654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.620654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620654 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -120.003 Base-Backbone interact. energy: -1.213 local terms energy: -146.454317 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -429.741124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.741124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.741124 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -131.616 Base-Backbone interact. energy: -2.192 local terms energy: -143.654667 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -421.764524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.764524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.764524 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -113.759 Base-Backbone interact. energy: 0.581 local terms energy: -147.362641 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -366.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.502386 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.841 local terms energy: -111.436183 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.682 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -308.630820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.630820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.630820 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.127 local terms energy: -116.857214 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -29.149 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -354.908512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.908512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.908512 (E_RNA) where: Base-Base interactions energy: -241.002 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.249 local terms energy: -113.658040 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.137 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -246.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.579458 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -75.809 Base-Backbone interact. energy: 0.555 local terms energy: -103.348733 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -153.469022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.469022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.469022 (E_RNA) where: Base-Base interactions energy: -54.354 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.157 local terms energy: -98.957626 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -3.075 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -191.738081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.738081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.738081 (E_RNA) where: Base-Base interactions energy: -100.212 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.207 local terms energy: -91.319203 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -5.204 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -472.339695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.339695 (E_RNA) where: Base-Base interactions energy: -316.705 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.633904 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.714 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -436.816556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.816556 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.137 local terms energy: -148.739632 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -421.597217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.597217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.597217 (E_RNA) where: Base-Base interactions energy: -282.659 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.093 local terms energy: -138.845384 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -37.637 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -418.492173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.492173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.492173 (E_RNA) where: Base-Base interactions energy: -293.460 where: short stacking energy: -127.581 Base-Backbone interact. energy: 0.427 local terms energy: -125.459611 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -388.220732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.220732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.220732 (E_RNA) where: Base-Base interactions energy: -272.096 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.133 local terms energy: -115.991742 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -299.398907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.398907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.398907 (E_RNA) where: Base-Base interactions energy: -184.678 where: short stacking energy: -95.896 Base-Backbone interact. energy: 0.252 local terms energy: -114.973404 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -350.330056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.330056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330056 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.164 local terms energy: -115.413174 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -285.387199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.387199 (E_RNA) where: Base-Base interactions energy: -173.869 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.299 local terms energy: -111.219745 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -19.161 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -221.979281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.979281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.979281 (E_RNA) where: Base-Base interactions energy: -123.792 where: short stacking energy: -76.352 Base-Backbone interact. energy: 2.724 local terms energy: -100.912136 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -123.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.658682 (E_RNA) where: Base-Base interactions energy: -50.474 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.500 local terms energy: -72.685229 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -464.106947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.106947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106947 (E_RNA) where: Base-Base interactions energy: -312.432 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.005 local terms energy: -151.669786 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -44.885 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -453.102389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102389 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -140.892 Base-Backbone interact. energy: -1.056 local terms energy: -143.058638 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -44.081 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -416.155398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.155398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.155398 (E_RNA) where: Base-Base interactions energy: -280.758 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.146 local terms energy: -135.251570 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -419.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.890169 (E_RNA) where: Base-Base interactions energy: -282.826 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.118 local terms energy: -136.946875 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.156 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -387.616530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.616530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.616530 (E_RNA) where: Base-Base interactions energy: -257.713 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.598 local terms energy: -129.305959 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -379.905320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.905320 (E_RNA) where: Base-Base interactions energy: -255.381 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.219 local terms energy: -124.305388 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -298.206588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.206588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.206588 (E_RNA) where: Base-Base interactions energy: -205.503 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.401 local terms energy: -92.303416 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -287.129101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.129101 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -90.107 Base-Backbone interact. energy: 1.884 local terms energy: -96.229781 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -24.555 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -218.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.515968 (E_RNA) where: Base-Base interactions energy: -117.193 where: short stacking energy: -44.712 Base-Backbone interact. energy: 0.402 local terms energy: -101.724683 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -124.307543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.307543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.307543 (E_RNA) where: Base-Base interactions energy: -40.537 where: short stacking energy: -30.656 Base-Backbone interact. energy: -1.013 local terms energy: -82.757125 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -435.875107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.875107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.875107 (E_RNA) where: Base-Base interactions energy: -299.079 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.113 local terms energy: -136.683165 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -452.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.060177 (E_RNA) where: Base-Base interactions energy: -314.044 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.009 local terms energy: -138.006622 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -427.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.916628 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.103 local terms energy: -131.604216 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -418.887413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.887413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.887413 (E_RNA) where: Base-Base interactions energy: -290.162 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.070 local terms energy: -128.656367 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -384.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.326452 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.465 local terms energy: -123.125866 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -397.165162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.165162 (E_RNA) where: Base-Base interactions energy: -280.676 where: short stacking energy: -112.335 Base-Backbone interact. energy: 1.265 local terms energy: -117.754425 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -302.067678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067678 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -92.910 Base-Backbone interact. energy: 0.225 local terms energy: -105.917095 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -266.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.790722 (E_RNA) where: Base-Base interactions energy: -164.583 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.983 local terms energy: -101.224711 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -193.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.399772 (E_RNA) where: Base-Base interactions energy: -107.032 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.375 local terms energy: -85.992674 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -10.127 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -131.237739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.237739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.237739 (E_RNA) where: Base-Base interactions energy: -64.020 where: short stacking energy: -43.329 Base-Backbone interact. energy: 1.181 local terms energy: -68.398978 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: 3.699 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -455.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082844 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -129.586 Base-Backbone interact. energy: -1.279 local terms energy: -146.603304 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -44.258 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -459.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757156 (E_RNA) where: Base-Base interactions energy: -307.680 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.002 local terms energy: -152.075363 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.589 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -431.911742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.911742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.911742 (E_RNA) where: Base-Base interactions energy: -285.010 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.008 local terms energy: -146.893201 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -415.288800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.288800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.288800 (E_RNA) where: Base-Base interactions energy: -276.716 where: short stacking energy: -118.541 Base-Backbone interact. energy: 0.011 local terms energy: -138.584157 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -40.778 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -391.052320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052320 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.305 local terms energy: -120.696740 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.667 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -397.383164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.383164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.383164 (E_RNA) where: Base-Base interactions energy: -269.130 where: short stacking energy: -107.482 Base-Backbone interact. energy: 0.868 local terms energy: -129.121491 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.709 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -286.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800286 (E_RNA) where: Base-Base interactions energy: -170.414 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.175 local terms energy: -116.211318 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -23.930 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: 123 Temperature: 1.250000 Total energy: -305.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330170 (E_RNA) where: Base-Base interactions energy: -192.758 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.549 local terms energy: -112.023273 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -28.816 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -189.369037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.369037 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -58.885 Base-Backbone interact. energy: 0.283 local terms energy: -90.285767 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -127.248474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.248474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.248474 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -43.280 Base-Backbone interact. energy: 0.818 local terms energy: -84.416719 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -466.097837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.097837 (E_RNA) where: Base-Base interactions energy: -324.414 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.860 local terms energy: -140.823527 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -455.841151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841151 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.539 local terms energy: -142.972104 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -435.603272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.603272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.603272 (E_RNA) where: Base-Base interactions energy: -297.030 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.696 local terms energy: -137.877307 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -402.158788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.158788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.158788 (E_RNA) where: Base-Base interactions energy: -271.498 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.013 local terms energy: -130.647812 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -381.616437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.616437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616437 (E_RNA) where: Base-Base interactions energy: -260.517 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.042 local terms energy: -121.057903 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -397.343511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.343511 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -124.107 Base-Backbone interact. energy: 0.173 local terms energy: -129.682172 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.907 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -327.047760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047760 (E_RNA) where: Base-Base interactions energy: -201.143 where: short stacking energy: -93.412 Base-Backbone interact. energy: -1.202 local terms energy: -124.702251 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -22.607 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -273.202500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.202500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202500 (E_RNA) where: Base-Base interactions energy: -173.221 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.448 local terms energy: -99.533745 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -138.815600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.815600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.815600 (E_RNA) where: Base-Base interactions energy: -39.125 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.203 local terms energy: -99.487617 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -133.653305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.653305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.653305 (E_RNA) where: Base-Base interactions energy: -75.488 where: short stacking energy: -44.486 Base-Backbone interact. energy: -1.023 local terms energy: -57.142351 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -457.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.331269 (E_RNA) where: Base-Base interactions energy: -311.188 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.176 local terms energy: -145.967785 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -450.907215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907215 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.132 local terms energy: -139.053504 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.316 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -415.422929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.422929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.422929 (E_RNA) where: Base-Base interactions energy: -271.819 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.354 local terms energy: -143.249861 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -389.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147421 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.010 local terms energy: -126.569220 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -342.358078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358078 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.240 local terms energy: -117.134925 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -400.334375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.334375 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -127.175 Base-Backbone interact. energy: 0.833 local terms energy: -127.824409 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.786 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: 125 Temperature: 1.200000 Total energy: -326.405192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.405192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.405192 (E_RNA) where: Base-Base interactions energy: -210.538 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.079 local terms energy: -115.787334 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -25.735 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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -294.275533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.275533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.275533 (E_RNA) where: Base-Base interactions energy: -172.525 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.366 local terms energy: -121.384905 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -136.228265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.228265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.228265 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -39.975 Base-Backbone interact. energy: 4.304 local terms energy: -99.127778 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.852 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -124.643456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.643456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.643456 (E_RNA) where: Base-Base interactions energy: -47.541 where: short stacking energy: -23.446 Base-Backbone interact. energy: -0.280 local terms energy: -76.823175 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -462.405415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.405415 (E_RNA) where: Base-Base interactions energy: -311.793 where: short stacking energy: -137.476 Base-Backbone interact. energy: 0.360 local terms energy: -150.972182 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -442.443741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.443741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.443741 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -127.663 Base-Backbone interact. energy: -0.332 local terms energy: -150.932595 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -42.821 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -409.879010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.879010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.879010 (E_RNA) where: Base-Base interactions energy: -279.457 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.152 local terms energy: -130.270513 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -408.566479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.566479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.566479 (E_RNA) where: Base-Base interactions energy: -272.167 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.321 local terms energy: -136.078702 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -365.644621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644621 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.801 local terms energy: -116.363649 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -353.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.780978 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.861 local terms energy: -128.107713 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -338.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.412415 (E_RNA) where: Base-Base interactions energy: -213.989 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.462 local terms energy: -123.961517 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -30.503 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -275.762527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.762527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.762527 (E_RNA) where: Base-Base interactions energy: -173.046 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.387 local terms energy: -102.329952 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -143.690991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.690991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.690991 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -51.647 Base-Backbone interact. energy: 0.840 local terms energy: -74.577094 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -127.442750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.442750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.442750 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -31.577 Base-Backbone interact. energy: 0.063 local terms energy: -87.087233 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -476.765580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.765580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765580 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.220 local terms energy: -144.256630 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -416.797000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.797000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.797000 (E_RNA) where: Base-Base interactions energy: -274.714 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.182 local terms energy: -141.901674 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -436.348170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.348170 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.505 local terms energy: -141.777050 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -402.081339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.081339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.081339 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -123.874 Base-Backbone interact. energy: 0.227 local terms energy: -133.741041 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -373.277490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277490 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -106.212 Base-Backbone interact. energy: -2.533 local terms energy: -119.626857 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.451 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -357.893593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.893593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.893593 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.073 local terms energy: -124.869739 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -363.502072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.502072 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.941 local terms energy: -127.760123 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.087 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -282.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464918 (E_RNA) where: Base-Base interactions energy: -173.608 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.131 local terms energy: -108.726145 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -151.582837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.582837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582837 (E_RNA) where: Base-Base interactions energy: -69.510 where: short stacking energy: -54.031 Base-Backbone interact. energy: -0.221 local terms energy: -81.851535 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -10.326 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -131.517109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.517109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.517109 (E_RNA) where: Base-Base interactions energy: -58.899 where: short stacking energy: -54.365 Base-Backbone interact. energy: 0.099 local terms energy: -72.716355 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -472.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.815371 (E_RNA) where: Base-Base interactions energy: -319.240 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.108 local terms energy: -153.467273 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -405.577265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.577265 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.506 local terms energy: -128.012270 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.101 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -419.117366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.117366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.117366 (E_RNA) where: Base-Base interactions energy: -281.037 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.292 local terms energy: -137.787736 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -418.778057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.778057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.778057 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -121.703 Base-Backbone interact. energy: 0.043 local terms energy: -130.033358 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -386.086553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086553 (E_RNA) where: Base-Base interactions energy: -252.333 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.843 local terms energy: -132.911173 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -350.959066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.959066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.959066 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.897 local terms energy: -118.868650 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -291.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.157396 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.476 local terms energy: -112.149918 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -25.849 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: 128 Temperature: 1.250000 Total energy: -351.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.005214 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.528 local terms energy: -121.722395 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -152.722214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.722214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.722214 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.421 local terms energy: -84.386076 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -134.463359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.463359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.463359 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.171 local terms energy: -91.437132 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -12.746 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -461.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783591 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.001 local terms energy: -148.924820 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -434.805488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.805488 (E_RNA) where: Base-Base interactions energy: -305.872 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.201 local terms energy: -128.733399 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -402.527143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.527143 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.645 local terms energy: -137.726191 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -37.190 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -412.971649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.971649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.971649 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.106 local terms energy: -143.190171 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -382.784254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.784254 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -115.897 Base-Backbone interact. energy: 0.249 local terms energy: -130.695076 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -345.109123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.109123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109123 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -104.238 Base-Backbone interact. energy: 0.268 local terms energy: -133.726730 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.742 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -287.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.738152 (E_RNA) where: Base-Base interactions energy: -174.648 where: short stacking energy: -71.284 Base-Backbone interact. energy: -0.153 local terms energy: -112.937137 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -340.134463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.134463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.134463 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -108.434 Base-Backbone interact. energy: 1.113 local terms energy: -99.726154 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -143.393518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.393518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.393518 (E_RNA) where: Base-Base interactions energy: -57.660 where: short stacking energy: -42.954 Base-Backbone interact. energy: -0.516 local terms energy: -85.217952 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -3.567 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -125.843959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.843959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.843959 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -30.809 Base-Backbone interact. energy: -0.364 local terms energy: -92.419876 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -12.896 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -441.073213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.073213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.073213 (E_RNA) where: Base-Base interactions energy: -291.800 where: short stacking energy: -125.746 Base-Backbone interact. energy: -1.014 local terms energy: -148.258584 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -458.394184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.394184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.394184 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.132 local terms energy: -148.537098 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.131 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -416.186709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186709 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.002 local terms energy: -135.306565 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -395.343710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343710 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.302 local terms energy: -132.284828 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -367.523314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.523314 (E_RNA) where: Base-Base interactions energy: -240.066 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.533 local terms energy: -126.924300 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -366.847881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847881 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.935 local terms energy: -112.015121 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -357.039082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.039082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.039082 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.682 local terms energy: -121.536397 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -27.170 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -276.850946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.850946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.850946 (E_RNA) where: Base-Base interactions energy: -169.433 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.107 local terms energy: -107.310675 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -136.008635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.008635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.008635 (E_RNA) where: Base-Base interactions energy: -54.200 where: short stacking energy: -33.181 Base-Backbone interact. energy: -1.334 local terms energy: -80.475135 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -138.650583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650583 (E_RNA) where: Base-Base interactions energy: -65.670 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.470 local terms energy: -72.510610 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 5.566 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -447.510501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.510501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.510501 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.096 local terms energy: -147.063023 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -435.606118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.606118 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.318 local terms energy: -137.817562 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -435.757376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757376 (E_RNA) where: Base-Base interactions energy: -298.286 where: short stacking energy: -115.668 Base-Backbone interact. energy: 1.324 local terms energy: -138.795443 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -393.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.913461 (E_RNA) where: Base-Base interactions energy: -262.343 where: short stacking energy: -107.277 Base-Backbone interact. energy: -0.108 local terms energy: -131.463281 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -354.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576410 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -107.237 Base-Backbone interact. energy: -1.443 local terms energy: -122.301271 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -361.887345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.887345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887345 (E_RNA) where: Base-Base interactions energy: -241.068 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.118 local terms energy: -120.701422 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -339.986257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.986257 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.395 local terms energy: -111.937156 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.333 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -270.861425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.861425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.861425 (E_RNA) where: Base-Base interactions energy: -167.785 where: short stacking energy: -76.527 Base-Backbone interact. energy: 0.147 local terms energy: -103.223634 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -144.031195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.031195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.031195 (E_RNA) where: Base-Base interactions energy: -57.369 where: short stacking energy: -42.432 Base-Backbone interact. energy: 0.338 local terms energy: -86.999834 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -141.098555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.098555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.098555 (E_RNA) where: Base-Base interactions energy: -56.029 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.196 local terms energy: -84.873463 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -444.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.245861 (E_RNA) where: Base-Base interactions energy: -294.679 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.039 local terms energy: -149.527813 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -433.686098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.686098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.686098 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.117 local terms energy: -131.053270 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.543 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: 132 Temperature: 1.000000 Total energy: -435.021911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.021911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.021911 (E_RNA) where: Base-Base interactions energy: -292.485 where: short stacking energy: -130.599 Base-Backbone interact. energy: 0.267 local terms energy: -142.803919 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -386.216988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.216988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.216988 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.174 local terms energy: -132.331045 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -379.480045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.480045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480045 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.057 local terms energy: -129.085506 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -332.300962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300962 (E_RNA) where: Base-Base interactions energy: -216.271 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.825 local terms energy: -115.204768 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -354.904937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.904937 (E_RNA) where: Base-Base interactions energy: -230.600 where: short stacking energy: -106.261 Base-Backbone interact. energy: 2.767 local terms energy: -127.071407 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -276.339594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.339594 (E_RNA) where: Base-Base interactions energy: -177.275 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.331 local terms energy: -98.734134 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -21.660 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -144.324440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.324440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.324440 (E_RNA) where: Base-Base interactions energy: -51.766 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.299 local terms energy: -92.260111 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -117.934972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934972 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -32.207 Base-Backbone interact. energy: -0.281 local terms energy: -83.390803 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -449.498607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.498607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.498607 (E_RNA) where: Base-Base interactions energy: -305.694 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.010 local terms energy: -143.813732 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -43.443 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -447.367452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.367452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.367452 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.291 local terms energy: -145.146616 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -446.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.864096 (E_RNA) where: Base-Base interactions energy: -294.689 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.091 local terms energy: -152.083732 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -396.700610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.700610 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.277 local terms energy: -130.424712 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -341.159571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.159571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.159571 (E_RNA) where: Base-Base interactions energy: -216.018 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.292 local terms energy: -124.849698 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -384.108718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108718 (E_RNA) where: Base-Base interactions energy: -261.361 where: short stacking energy: -111.495 Base-Backbone interact. energy: -1.181 local terms energy: -121.566969 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -334.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.741180 (E_RNA) where: Base-Base interactions energy: -215.250 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.144 local terms energy: -119.346959 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -26.889 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -277.586678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.586678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.586678 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -79.390 Base-Backbone interact. energy: -1.793 local terms energy: -107.144718 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -137.674221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.674221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.674221 (E_RNA) where: Base-Base interactions energy: -57.087 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.379 local terms energy: -80.208133 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -132.493421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.493421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.493421 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -49.469 Base-Backbone interact. energy: -0.490 local terms energy: -74.417903 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -459.337817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.337817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.337817 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.022 local terms energy: -147.020029 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -438.522411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.522411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.522411 (E_RNA) where: Base-Base interactions energy: -294.227 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.024 local terms energy: -144.271201 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -454.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.839663 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.339 local terms energy: -142.164893 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -400.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.659196 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.444 local terms energy: -134.723409 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -402.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.668641 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.419 local terms energy: -130.393590 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -346.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.515166 (E_RNA) where: Base-Base interactions energy: -238.096 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.116 local terms energy: -108.303540 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -30.148 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -290.445613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.445613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.445613 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.267 local terms energy: -108.900470 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -304.156541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.156541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.156541 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.631 local terms energy: -103.014726 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -20.503 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -136.819605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.819605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.819605 (E_RNA) where: Base-Base interactions energy: -47.413 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.256 local terms energy: -89.151250 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -133.059433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.059433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.059433 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -29.325 Base-Backbone interact. energy: 0.189 local terms energy: -82.473401 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -470.314559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.314559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.314559 (E_RNA) where: Base-Base interactions energy: -326.201 where: short stacking energy: -138.575 Base-Backbone interact. energy: -1.438 local terms energy: -142.675249 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -42.420 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -442.914773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.914773 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -135.666 Base-Backbone interact. energy: -0.117 local terms energy: -130.949030 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -438.423908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.423908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.423908 (E_RNA) where: Base-Base interactions energy: -309.074 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.031 local terms energy: -129.319302 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -17.030 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -410.984115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.984115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.984115 (E_RNA) where: Base-Base interactions energy: -278.021 where: short stacking energy: -118.637 Base-Backbone interact. energy: -1.316 local terms energy: -131.646992 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -375.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477314 (E_RNA) where: Base-Base interactions energy: -252.916 where: short stacking energy: -113.239 Base-Backbone interact. energy: -0.730 local terms energy: -121.830521 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.743 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -392.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.862657 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -115.896 Base-Backbone interact. energy: 0.821 local terms energy: -132.904196 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -292.285003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.285003 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -80.195 Base-Backbone interact. energy: 0.086 local terms energy: -118.979737 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -270.519102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.519102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.519102 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.290 local terms energy: -109.301802 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -22.844 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: 135 Temperature: 1.300000 Total energy: -142.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.568747 (E_RNA) where: Base-Base interactions energy: -50.142 where: short stacking energy: -47.259 Base-Backbone interact. energy: 1.932 local terms energy: -94.359088 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -124.947406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.947406 (E_RNA) where: Base-Base interactions energy: -46.113 where: short stacking energy: -41.645 Base-Backbone interact. energy: 0.691 local terms energy: -79.525377 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -470.479364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.479364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.479364 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.949 local terms energy: -138.802107 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.081 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -460.676534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.676534 (E_RNA) where: Base-Base interactions energy: -309.812 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.593 local terms energy: -150.270844 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -423.596599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.596599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.596599 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.511 local terms energy: -138.598816 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -441.206125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.206125 (E_RNA) where: Base-Base interactions energy: -306.510 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.458 local terms energy: -134.237827 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.130 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -401.022724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.022724 (E_RNA) where: Base-Base interactions energy: -263.912 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.057 local terms energy: -137.052900 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -337.324041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.324041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.324041 (E_RNA) where: Base-Base interactions energy: -221.188 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.220 local terms energy: -115.915795 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -292.493305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.493305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493305 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.605 local terms energy: -114.227349 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -228.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.270495 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.046 local terms energy: -94.869764 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -134.788090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.788090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.788090 (E_RNA) where: Base-Base interactions energy: -45.916 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.221 local terms energy: -88.650991 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -127.553365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.553365 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.958 local terms energy: -79.087008 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -465.621206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621206 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.662 local terms energy: -147.832488 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -447.857769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.857769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857769 (E_RNA) where: Base-Base interactions energy: -299.127 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.020 local terms energy: -148.710713 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -429.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.004779 (E_RNA) where: Base-Base interactions energy: -296.292 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.398 local terms energy: -132.314223 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -447.698714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.698714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698714 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.346 local terms energy: -142.909369 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -384.111877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.111877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.111877 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.241 local terms energy: -137.976585 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -278.997036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.997036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.997036 (E_RNA) where: Base-Base interactions energy: -167.178 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.545 local terms energy: -111.274288 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -322.502655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.502655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.502655 (E_RNA) where: Base-Base interactions energy: -208.977 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.905 local terms energy: -112.620315 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -257.289079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.289079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.289079 (E_RNA) where: Base-Base interactions energy: -161.871 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.943 local terms energy: -94.475639 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -134.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.878039 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -41.511 Base-Backbone interact. energy: -1.635 local terms energy: -89.523164 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.281485 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -34.905 Base-Backbone interact. energy: -1.185 local terms energy: -84.089769 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -460.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.052123 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.220 local terms energy: -148.650911 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -46.397 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -456.972959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.972959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.972959 (E_RNA) where: Base-Base interactions energy: -303.680 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.772 local terms energy: -152.520538 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -424.222849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.222849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.222849 (E_RNA) where: Base-Base interactions energy: -293.438 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.905 local terms energy: -129.880177 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -419.426681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.426681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.426681 (E_RNA) where: Base-Base interactions energy: -280.092 where: short stacking energy: -130.669 Base-Backbone interact. energy: -0.562 local terms energy: -138.772820 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -383.107342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107342 (E_RNA) where: Base-Base interactions energy: -270.867 where: short stacking energy: -109.887 Base-Backbone interact. energy: -1.031 local terms energy: -111.208968 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.711 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -288.770605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.770605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.770605 (E_RNA) where: Base-Base interactions energy: -186.595 where: short stacking energy: -72.009 Base-Backbone interact. energy: 0.814 local terms energy: -102.989767 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -320.026930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026930 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.067 local terms energy: -117.948980 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -29.691 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -307.244923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.244923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.244923 (E_RNA) where: Base-Base interactions energy: -188.421 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.735 local terms energy: -118.088805 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -24.525 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: 138 Temperature: 1.300000 Total energy: -131.663818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.663818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.663818 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.118 local terms energy: -82.817882 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.354 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -131.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.112747 (E_RNA) where: Base-Base interactions energy: -54.799 where: short stacking energy: -53.743 Base-Backbone interact. energy: -0.204 local terms energy: -76.110358 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -458.537692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537692 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -131.142 Base-Backbone interact. energy: -0.014 local terms energy: -149.063173 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -44.008 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -444.830542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.830542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.830542 (E_RNA) where: Base-Base interactions energy: -303.521 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.300 local terms energy: -141.009970 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -421.498322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.498322 (E_RNA) where: Base-Base interactions energy: -285.393 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.115 local terms energy: -135.990117 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.100 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -397.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.296436 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.872 local terms energy: -129.827810 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.690 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -386.125010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.125010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125010 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.382 local terms energy: -128.382419 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -330.436343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.436343 (E_RNA) where: Base-Base interactions energy: -209.226 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.514 local terms energy: -120.696772 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -274.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.957590 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -75.438 Base-Backbone interact. energy: 0.027 local terms energy: -103.528410 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -18.424 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -271.441642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.441642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.441642 (E_RNA) where: Base-Base interactions energy: -166.689 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.205 local terms energy: -104.548078 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -137.494378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.494378 (E_RNA) where: Base-Base interactions energy: -55.571 where: short stacking energy: -45.577 Base-Backbone interact. energy: 0.427 local terms energy: -82.349520 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -153.363625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.363625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.363625 (E_RNA) where: Base-Base interactions energy: -61.040 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.574 local terms energy: -91.750069 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -10.226 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -448.097543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.097543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.097543 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.733 local terms energy: -149.510399 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.855 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -457.884678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.884678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.884678 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -134.971 Base-Backbone interact. energy: 0.778 local terms energy: -154.419677 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -437.134334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134334 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.027 local terms energy: -139.216913 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.767 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -411.568815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.568815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.568815 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.928 local terms energy: -141.701602 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -36.779 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -379.835970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.835970 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.074 local terms energy: -129.423829 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -324.829349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829349 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.214 local terms energy: -115.808377 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.010 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -292.566499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.566499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.566499 (E_RNA) where: Base-Base interactions energy: -182.250 where: short stacking energy: -91.973 Base-Backbone interact. energy: 0.879 local terms energy: -111.195345 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -272.545469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.545469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.545469 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -95.531 Base-Backbone interact. energy: -1.027 local terms energy: -100.518551 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -134.076948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076948 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -44.718 Base-Backbone interact. energy: 0.259 local terms energy: -86.235348 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 4.383 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -124.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.935626 (E_RNA) where: Base-Base interactions energy: -44.762 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.113 local terms energy: -80.061087 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -461.650027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.650027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.650027 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.795 local terms energy: -146.195448 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.166 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -454.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147045 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.228 local terms energy: -151.913962 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -426.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.575552 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -131.979 Base-Backbone interact. energy: -1.718 local terms energy: -135.727598 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -387.914698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914698 (E_RNA) where: Base-Base interactions energy: -261.127 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.262 local terms energy: -127.050104 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -375.268227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.268227 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -110.423 Base-Backbone interact. energy: 0.367 local terms energy: -117.186727 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -338.764058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.764058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.764058 (E_RNA) where: Base-Base interactions energy: -216.224 where: short stacking energy: -101.193 Base-Backbone interact. energy: 0.076 local terms energy: -122.615978 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.792 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -288.716789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.716789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.716789 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -83.966 Base-Backbone interact. energy: 0.796 local terms energy: -109.640069 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -22.991 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -303.607959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.607959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.607959 (E_RNA) where: Base-Base interactions energy: -192.793 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.321 local terms energy: -110.493646 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -12.373 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -128.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.920037 (E_RNA) where: Base-Base interactions energy: -60.462 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.550 local terms energy: -67.907879 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: 8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -136.357112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357112 (E_RNA) where: Base-Base interactions energy: -59.033 where: short stacking energy: -47.236 Base-Backbone interact. energy: -1.432 local terms energy: -75.891692 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -461.718926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.718926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.718926 (E_RNA) where: Base-Base interactions energy: -313.631 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.356 local terms energy: -147.731752 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.884 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -427.999803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999803 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.218 local terms energy: -138.893546 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -418.446348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.446348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.446348 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -130.239 Base-Backbone interact. energy: 0.499 local terms energy: -143.512775 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -405.972605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.972605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.972605 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.717 local terms energy: -131.547504 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -372.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986013 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.903 local terms energy: -121.797423 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -401.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014255 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.062 local terms energy: -126.610421 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -313.879823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.879823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.879823 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.582 local terms energy: -104.865913 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -278.688370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.688370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.688370 (E_RNA) where: Base-Base interactions energy: -172.653 where: short stacking energy: -82.436 Base-Backbone interact. energy: 0.114 local terms energy: -106.149895 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -144.646459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.646459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.646459 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.439 local terms energy: -89.325839 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -124.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.402992 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.639 local terms energy: -66.416313 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: 7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -444.382982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.382982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.382982 (E_RNA) where: Base-Base interactions energy: -302.402 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.664 local terms energy: -141.316246 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -428.605445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605445 (E_RNA) where: Base-Base interactions energy: -287.926 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.005 local terms energy: -140.674461 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -417.995549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.995549 (E_RNA) where: Base-Base interactions energy: -280.348 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.094 local terms energy: -137.554020 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -406.935298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.935298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.935298 (E_RNA) where: Base-Base interactions energy: -276.456 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.639 local terms energy: -128.840232 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -382.868573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868573 (E_RNA) where: Base-Base interactions energy: -253.792 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.341 local terms energy: -128.735427 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -33.956 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: 143 Temperature: 1.150000 Total energy: -303.491380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.491380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.491380 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -84.418 Base-Backbone interact. energy: -0.688 local terms energy: -119.263934 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -375.686893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.686893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.686893 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -112.578 Base-Backbone interact. energy: 1.254 local terms energy: -112.731285 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -291.948322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.948322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.948322 (E_RNA) where: Base-Base interactions energy: -185.370 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.378 local terms energy: -106.200314 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.083 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -150.450197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450197 (E_RNA) where: Base-Base interactions energy: -66.004 where: short stacking energy: -51.962 Base-Backbone interact. energy: 2.523 local terms energy: -86.969168 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -128.370447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.370447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.370447 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.252 local terms energy: -88.968282 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -444.237605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.237605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237605 (E_RNA) where: Base-Base interactions energy: -308.255 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.175 local terms energy: -135.808078 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -40.563 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -442.945202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.945202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.945202 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -119.474 Base-Backbone interact. energy: -1.698 local terms energy: -134.881939 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.504 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -415.352685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.352685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.352685 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -118.388 Base-Backbone interact. energy: -0.543 local terms energy: -139.832647 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.469 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -402.907612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907612 (E_RNA) where: Base-Base interactions energy: -271.285 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.048 local terms energy: -131.574026 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -20.594 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -398.371867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.371867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371867 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.627 local terms energy: -125.506718 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.372 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -314.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.026548 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -86.434 Base-Backbone interact. energy: -1.431 local terms energy: -120.325856 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -344.205738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.205738 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.216 local terms energy: -122.003707 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -273.590886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.590886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.590886 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -66.355 Base-Backbone interact. energy: 0.492 local terms energy: -113.045139 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -15.411 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -145.663154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.663154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.663154 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.677 local terms energy: -102.753324 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -5.189 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -123.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.375356 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.616 local terms energy: -77.972468 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -457.026653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.026653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026653 (E_RNA) where: Base-Base interactions energy: -309.074 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.725 local terms energy: -147.227790 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -42.983 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -423.079111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079111 (E_RNA) where: Base-Base interactions energy: -290.753 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.089 local terms energy: -131.237073 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.496 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -431.813165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.813165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813165 (E_RNA) where: Base-Base interactions energy: -291.750 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.143 local terms energy: -139.919564 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.714 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -392.230646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230646 (E_RNA) where: Base-Base interactions energy: -261.112 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.128 local terms energy: -130.991150 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -390.013066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.013066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013066 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -116.887 Base-Backbone interact. energy: -1.460 local terms energy: -129.617060 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -307.241976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.241976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.241976 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -83.648 Base-Backbone interact. energy: -1.148 local terms energy: -123.558018 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -323.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311609 (E_RNA) where: Base-Base interactions energy: -209.723 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.303 local terms energy: -113.286073 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.632 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -284.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.374076 (E_RNA) where: Base-Base interactions energy: -178.936 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.049 local terms energy: -105.389312 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -139.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728072 (E_RNA) where: Base-Base interactions energy: -57.011 where: short stacking energy: -43.716 Base-Backbone interact. energy: 1.053 local terms energy: -83.770107 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -1.246 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -118.397630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.397630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.397630 (E_RNA) where: Base-Base interactions energy: -50.168 where: short stacking energy: -45.934 Base-Backbone interact. energy: -1.253 local terms energy: -66.977163 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -17.744 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -457.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709309 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.177 local terms energy: -136.675541 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -421.146369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.146369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.146369 (E_RNA) where: Base-Base interactions energy: -289.282 where: short stacking energy: -127.136 Base-Backbone interact. energy: 0.904 local terms energy: -132.767712 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -446.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537979 (E_RNA) where: Base-Base interactions energy: -303.244 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.094 local terms energy: -143.200489 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -397.798933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.798933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798933 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.354 local terms energy: -126.402547 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -32.320 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -386.867238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.867238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867238 (E_RNA) where: Base-Base interactions energy: -267.472 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.008 local terms energy: -119.387468 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -313.145940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.145940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.145940 (E_RNA) where: Base-Base interactions energy: -208.379 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.498 local terms energy: -104.268230 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -279.144947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.144947 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.169 local terms energy: -107.854614 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -22.831 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -316.685050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.685050 (E_RNA) where: Base-Base interactions energy: -193.364 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.141 local terms energy: -123.180910 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -154.205296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.205296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.205296 (E_RNA) where: Base-Base interactions energy: -51.704 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.163 local terms energy: -102.337832 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -12.018 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: 146 Temperature: 1.350000 Total energy: -133.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191615 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.581 local terms energy: -72.555757 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -460.266055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.266055 (E_RNA) where: Base-Base interactions energy: -311.829 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.195 local terms energy: -148.242041 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -463.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.074655 (E_RNA) where: Base-Base interactions energy: -315.743 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.301 local terms energy: -147.030251 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -431.644482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.644482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.644482 (E_RNA) where: Base-Base interactions energy: -283.636 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.963 local terms energy: -147.045274 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -403.992420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.992420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.992420 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.627 local terms energy: -132.356136 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -400.640042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.640042 (E_RNA) where: Base-Base interactions energy: -274.313 where: short stacking energy: -115.206 Base-Backbone interact. energy: 0.382 local terms energy: -126.709413 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -13.600 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -291.647322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.647322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.647322 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.119 local terms energy: -115.273311 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -289.618310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.618310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.618310 (E_RNA) where: Base-Base interactions energy: -178.806 where: short stacking energy: -84.256 Base-Backbone interact. energy: -1.266 local terms energy: -109.546317 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -304.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.691332 (E_RNA) where: Base-Base interactions energy: -194.506 where: short stacking energy: -85.224 Base-Backbone interact. energy: 0.371 local terms energy: -110.556044 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.690 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -132.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.181983 (E_RNA) where: Base-Base interactions energy: -47.215 where: short stacking energy: -40.741 Base-Backbone interact. energy: 1.094 local terms energy: -86.060526 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -1.985 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -132.946876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.946876 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.258 local terms energy: -93.021031 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -464.333658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.333658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333658 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -128.645 Base-Backbone interact. energy: 0.032 local terms energy: -149.797951 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -17.551 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -457.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.548880 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.205 local terms energy: -148.594396 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.578 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -409.576467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.576467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.576467 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.737 local terms energy: -139.493013 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -419.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.545866 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -128.060 Base-Backbone interact. energy: 0.041 local terms energy: -129.308103 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -406.729253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.729253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.729253 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -122.051 Base-Backbone interact. energy: 2.104 local terms energy: -135.083321 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -298.593587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.593587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.593587 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -88.414 Base-Backbone interact. energy: 0.495 local terms energy: -112.073324 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -323.307990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.307990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.307990 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.255 local terms energy: -117.273526 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -25.772 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -266.129186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.129186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129186 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.124 local terms energy: -110.585635 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -152.869528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.869528 (E_RNA) where: Base-Base interactions energy: -79.491 where: short stacking energy: -55.410 Base-Backbone interact. energy: 0.764 local terms energy: -74.142785 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -118.769909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.769909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769909 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -43.927 Base-Backbone interact. energy: 1.687 local terms energy: -71.208685 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -468.863169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.863169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.863169 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.189 local terms energy: -149.831243 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -42.109 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -438.660676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660676 (E_RNA) where: Base-Base interactions energy: -299.562 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.929 local terms energy: -138.170007 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -395.382966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382966 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.703 local terms energy: -133.761878 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -404.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.978073 (E_RNA) where: Base-Base interactions energy: -280.088 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.140 local terms energy: -124.750590 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -21.639 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: 149 Temperature: 1.100000 Total energy: -405.901052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.901052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.901052 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.001 local terms energy: -139.551256 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -324.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272407 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -102.392 Base-Backbone interact. energy: -1.786 local terms energy: -117.957731 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -295.180626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180626 (E_RNA) where: Base-Base interactions energy: -181.505 where: short stacking energy: -84.567 Base-Backbone interact. energy: 0.581 local terms energy: -114.256499 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -22.754 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -278.646233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646233 (E_RNA) where: Base-Base interactions energy: -180.616 where: short stacking energy: -89.055 Base-Backbone interact. energy: 0.004 local terms energy: -98.033977 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -135.018448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.018448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.018448 (E_RNA) where: Base-Base interactions energy: -40.065 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.342 local terms energy: -94.610607 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -3.852 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -120.861350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.861350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.861350 (E_RNA) where: Base-Base interactions energy: -32.228 where: short stacking energy: -27.518 Base-Backbone interact. energy: -2.365 local terms energy: -86.268363 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: 4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -455.450455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450455 (E_RNA) where: Base-Base interactions energy: -315.248 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.770 local terms energy: -139.433146 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.472 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -448.423836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.423836 (E_RNA) where: Base-Base interactions energy: -305.413 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.081 local terms energy: -142.929802 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -419.800689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.800689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.800689 (E_RNA) where: Base-Base interactions energy: -280.994 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.210 local terms energy: -138.597335 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.604 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: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -385.553850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553850 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.084 local terms energy: -122.974556 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.350 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -410.539533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.539533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539533 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.660 local terms energy: -137.380334 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -347.161407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.161407 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.113 local terms energy: -125.733665 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -286.614288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614288 (E_RNA) where: Base-Base interactions energy: -178.454 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.844 local terms energy: -107.316602 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -284.623867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.623867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.623867 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -77.656 Base-Backbone interact. energy: -0.456 local terms energy: -102.870369 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -143.588041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.588041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.588041 (E_RNA) where: Base-Base interactions energy: -58.366 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.635 local terms energy: -84.587277 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -137.225556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.225556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.225556 (E_RNA) where: Base-Base interactions energy: -65.688 where: short stacking energy: -40.725 Base-Backbone interact. energy: 0.395 local terms energy: -71.932172 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -464.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.670597 (E_RNA) where: Base-Base interactions energy: -310.902 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.194 local terms energy: -153.574281 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -447.787444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787444 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.272 local terms energy: -140.909262 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -412.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.215641 (E_RNA) where: Base-Base interactions energy: -288.733 where: short stacking energy: -108.142 Base-Backbone interact. energy: 0.273 local terms energy: -123.755488 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.765 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -412.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948259 (E_RNA) where: Base-Base interactions energy: -278.324 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.287 local terms energy: -134.337277 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -382.509553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.509553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.509553 (E_RNA) where: Base-Base interactions energy: -253.231 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.362 local terms energy: -128.916593 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -18.550 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -346.384460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384460 (E_RNA) where: Base-Base interactions energy: -234.205 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.529 local terms energy: -111.650486 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -294.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.447712 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.687 local terms energy: -111.435377 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -22.278 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -255.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.352291 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.206 local terms energy: -91.806370 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -155.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.952552 (E_RNA) where: Base-Base interactions energy: -52.856 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.232 local terms energy: -102.865339 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -124.235054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.235054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.235054 (E_RNA) where: Base-Base interactions energy: -54.452 where: short stacking energy: -29.923 Base-Backbone interact. energy: 0.507 local terms energy: -70.289907 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -1.828 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -468.992749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.992749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.992749 (E_RNA) where: Base-Base interactions energy: -312.405 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.012 local terms energy: -156.575299 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.501 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -466.127811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.127811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.127811 (E_RNA) where: Base-Base interactions energy: -317.941 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.457 local terms energy: -147.730091 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.873 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -449.847356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.847356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.847356 (E_RNA) where: Base-Base interactions energy: -297.597 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.546 local terms energy: -151.705006 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.440 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -400.932306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932306 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.549 local terms energy: -133.058384 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -34.761 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -356.285587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.285587 (E_RNA) where: Base-Base interactions energy: -241.359 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.469 local terms energy: -114.457982 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -32.345 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -364.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319351 (E_RNA) where: Base-Base interactions energy: -238.388 where: short stacking energy: -109.688 Base-Backbone interact. energy: 1.267 local terms energy: -127.199134 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -33.952 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -275.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.613729 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.088 local terms energy: -103.562046 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -18.020 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -273.638061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.638061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638061 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.347 local terms energy: -111.290652 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -19.323 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -140.251831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.251831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.251831 (E_RNA) where: Base-Base interactions energy: -63.906 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.288 local terms energy: -76.057339 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -132.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.131825 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -43.645 Base-Backbone interact. energy: 1.666 local terms energy: -82.180808 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -467.061016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061016 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.004 local terms energy: -160.937506 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -463.559895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.559895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559895 (E_RNA) where: Base-Base interactions energy: -314.444 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.339 local terms energy: -148.776377 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.233 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -440.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.676836 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.230 local terms energy: -141.489354 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -417.605522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.605522 (E_RNA) where: Base-Base interactions energy: -276.700 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.038 local terms energy: -140.866546 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -364.668100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.668100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.668100 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.203 local terms energy: -126.167634 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -27.440 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -367.309101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.309101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309101 (E_RNA) where: Base-Base interactions energy: -237.363 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.578 local terms energy: -129.368491 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -286.528230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.528230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.528230 (E_RNA) where: Base-Base interactions energy: -187.948 where: short stacking energy: -82.513 Base-Backbone interact. energy: 0.154 local terms energy: -98.734075 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -237.057910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.057910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.057910 (E_RNA) where: Base-Base interactions energy: -137.408 where: short stacking energy: -67.136 Base-Backbone interact. energy: 0.723 local terms energy: -100.372508 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -156.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.378776 (E_RNA) where: Base-Base interactions energy: -73.824 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.690 local terms energy: -81.865240 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -117.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892145 (E_RNA) where: Base-Base interactions energy: -50.192 where: short stacking energy: -36.750 Base-Backbone interact. energy: 2.101 local terms energy: -69.800979 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: 4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -466.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952643 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.388 local terms energy: -146.866380 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -445.602569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602569 (E_RNA) where: Base-Base interactions energy: -291.352 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.230 local terms energy: -154.020564 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -434.414308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.414308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.414308 (E_RNA) where: Base-Base interactions energy: -292.889 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.460 local terms energy: -141.065440 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -11.060 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -401.775469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.775469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775469 (E_RNA) where: Base-Base interactions energy: -273.627 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.116 local terms energy: -128.032345 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -383.467392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.467392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.467392 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -119.115 Base-Backbone interact. energy: -1.639 local terms energy: -131.092015 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -335.011505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011505 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -99.120 Base-Backbone interact. energy: 0.086 local terms energy: -108.770005 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -269.395999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.395999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395999 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.167 local terms energy: -105.699360 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -215.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.707134 (E_RNA) where: Base-Base interactions energy: -126.245 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.851 local terms energy: -88.611249 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -161.835709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.835709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.835709 (E_RNA) where: Base-Base interactions energy: -83.588 where: short stacking energy: -51.059 Base-Backbone interact. energy: 0.018 local terms energy: -78.265958 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -131.655308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655308 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.574 local terms energy: -85.853810 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -464.693072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693072 (E_RNA) where: Base-Base interactions energy: -316.961 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.134 local terms energy: -147.597892 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.548 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -443.663658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.663658 (E_RNA) where: Base-Base interactions energy: -302.098 where: short stacking energy: -132.068 Base-Backbone interact. energy: -1.794 local terms energy: -139.772051 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -423.505821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505821 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.823 local terms energy: -146.194352 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -375.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948902 (E_RNA) where: Base-Base interactions energy: -249.388 where: short stacking energy: -116.390 Base-Backbone interact. energy: -1.348 local terms energy: -125.213616 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -385.258526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.258526 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.505 local terms energy: -111.607571 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -30.601 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -298.555110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.555110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.555110 (E_RNA) where: Base-Base interactions energy: -193.067 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.292 local terms energy: -105.196858 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -341.203926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.203926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.203926 (E_RNA) where: Base-Base interactions energy: -222.013 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.411 local terms energy: -118.780055 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -28.585 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -130.885103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.885103 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -43.904 Base-Backbone interact. energy: 1.201 local terms energy: -86.287733 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -145.474032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.474032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.474032 (E_RNA) where: Base-Base interactions energy: -62.308 where: short stacking energy: -48.807 Base-Backbone interact. energy: -0.728 local terms energy: -82.437175 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -128.893085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.893085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.893085 (E_RNA) where: Base-Base interactions energy: -37.818 where: short stacking energy: -32.326 Base-Backbone interact. energy: 0.337 local terms energy: -91.412121 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -455.624002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.624002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.624002 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.426 local terms energy: -144.091618 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -434.778524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.778524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.778524 (E_RNA) where: Base-Base interactions energy: -302.514 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.499 local terms energy: -131.765795 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -417.517935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.517935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.517935 (E_RNA) where: Base-Base interactions energy: -277.028 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.164 local terms energy: -140.326390 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.044 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -368.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.987995 (E_RNA) where: Base-Base interactions energy: -230.815 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.715 local terms energy: -137.457762 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.862 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -399.245919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.245919 (E_RNA) where: Base-Base interactions energy: -260.245 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.048 local terms energy: -138.952099 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -300.938754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.938754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938754 (E_RNA) where: Base-Base interactions energy: -182.058 where: short stacking energy: -92.952 Base-Backbone interact. energy: -1.139 local terms energy: -117.741827 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -23.958 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -366.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.296024 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.674 local terms energy: -129.718245 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -176.060627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.060627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.060627 (E_RNA) where: Base-Base interactions energy: -86.949 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.350 local terms energy: -88.761808 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -139.979305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.979305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.979305 (E_RNA) where: Base-Base interactions energy: -58.240 where: short stacking energy: -37.838 Base-Backbone interact. energy: -1.131 local terms energy: -80.607826 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -121.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292127 (E_RNA) where: Base-Base interactions energy: -34.023 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.612 local terms energy: -86.657265 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -437.090152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.090152 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.347 local terms energy: -138.956310 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -448.357128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.357128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.357128 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.019 local terms energy: -139.080538 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.153 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -411.357222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.357222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.357222 (E_RNA) where: Base-Base interactions energy: -279.949 where: short stacking energy: -124.089 Base-Backbone interact. energy: -1.241 local terms energy: -130.166446 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -354.188045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.188045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188045 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.318 local terms energy: -129.914092 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -408.007556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007556 (E_RNA) where: Base-Base interactions energy: -286.908 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.281 local terms energy: -120.818357 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -10.500 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -359.964205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.964205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.964205 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.141 local terms energy: -115.555336 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -288.988659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.988659 (E_RNA) where: Base-Base interactions energy: -174.007 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.461 local terms energy: -114.520686 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -20.839 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -181.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844055 (E_RNA) where: Base-Base interactions energy: -87.976 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.189 local terms energy: -93.678623 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -191.169680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.169680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.169680 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -42.970 Base-Backbone interact. energy: -1.051 local terms energy: -93.440147 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -129.684327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.684327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.684327 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -39.739 Base-Backbone interact. energy: -0.025 local terms energy: -84.651264 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -455.979557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.979557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979557 (E_RNA) where: Base-Base interactions energy: -311.406 where: short stacking energy: -135.046 Base-Backbone interact. energy: 1.861 local terms energy: -146.435169 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -418.342525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.342525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.342525 (E_RNA) where: Base-Base interactions energy: -284.056 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.331 local terms energy: -133.955636 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -409.457394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.457394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.457394 (E_RNA) where: Base-Base interactions energy: -282.560 where: short stacking energy: -133.846 Base-Backbone interact. energy: 0.063 local terms energy: -126.960217 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.807 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -358.876735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.876735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.876735 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -107.899 Base-Backbone interact. energy: 2.957 local terms energy: -135.374741 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -390.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865510 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -116.571 Base-Backbone interact. energy: 0.294 local terms energy: -125.764522 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -373.100069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.100069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.100069 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -114.152 Base-Backbone interact. energy: 0.118 local terms energy: -117.880554 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -29.108 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -272.466000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466000 (E_RNA) where: Base-Base interactions energy: -169.245 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.123 local terms energy: -103.097948 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -16.211 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -194.416479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416479 (E_RNA) where: Base-Base interactions energy: -107.896 where: short stacking energy: -56.727 Base-Backbone interact. energy: -1.322 local terms energy: -85.198451 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -131.666688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.666688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.666688 (E_RNA) where: Base-Base interactions energy: -39.124 where: short stacking energy: -39.124 Base-Backbone interact. energy: -0.400 local terms energy: -92.142758 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -10.317 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -154.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.731218 (E_RNA) where: Base-Base interactions energy: -82.671 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.637 local terms energy: -71.423330 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -477.636883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.636883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636883 (E_RNA) where: Base-Base interactions energy: -324.030 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.605543 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -48.427 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -423.615132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.615132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.615132 (E_RNA) where: Base-Base interactions energy: -288.474 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.566 local terms energy: -134.575526 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -423.114634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.114634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.114634 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.686 local terms energy: -138.077292 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -387.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.016177 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.098 local terms energy: -125.494076 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -351.481229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.481229 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -105.754 Base-Backbone interact. energy: 0.296 local terms energy: -131.004475 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -32.203 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -367.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623328 (E_RNA) where: Base-Base interactions energy: -235.906 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.333 local terms energy: -131.384322 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -278.425159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.425159 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.053 local terms energy: -99.579945 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -233.788504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.788504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.788504 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.531 local terms energy: -100.491086 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -12.615 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -146.163399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.163399 (E_RNA) where: Base-Base interactions energy: -72.124 where: short stacking energy: -55.163 Base-Backbone interact. energy: 0.493 local terms energy: -74.533388 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -135.607701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.607701 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -39.377 Base-Backbone interact. energy: 3.162 local terms energy: -94.299177 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -4.666 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -443.029281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.029281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029281 (E_RNA) where: Base-Base interactions energy: -294.395 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.092 local terms energy: -148.541696 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.965 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -426.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.200689 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.045 local terms energy: -144.545040 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -422.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896347 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -112.944 Base-Backbone interact. energy: 0.008 local terms energy: -138.347679 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.882 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -406.801474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.801474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.801474 (E_RNA) where: Base-Base interactions energy: -275.675 where: short stacking energy: -117.873 Base-Backbone interact. energy: 1.062 local terms energy: -132.189078 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.186 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -367.889598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.889598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.889598 (E_RNA) where: Base-Base interactions energy: -244.952 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.729 local terms energy: -122.208865 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -326.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.539511 (E_RNA) where: Base-Base interactions energy: -202.030 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.748 local terms energy: -123.761241 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.317 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -300.779344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.779344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.779344 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.079 local terms energy: -117.083891 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -21.248 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -223.107908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.107908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.107908 (E_RNA) where: Base-Base interactions energy: -130.671 where: short stacking energy: -68.616 Base-Backbone interact. energy: -1.667 local terms energy: -90.769784 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -13.780 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -149.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.381400 (E_RNA) where: Base-Base interactions energy: -56.723 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.337 local terms energy: -92.321110 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -8.409 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: 160 Temperature: 1.350000 Total energy: -121.887165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.887165 (E_RNA) where: Base-Base interactions energy: -37.841 where: short stacking energy: -37.620 Base-Backbone interact. energy: 4.324 local terms energy: -88.370477 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -456.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075500 (E_RNA) where: Base-Base interactions energy: -312.157 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.036 local terms energy: -143.883082 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -429.748682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.748682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.748682 (E_RNA) where: Base-Base interactions energy: -290.414 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.443 local terms energy: -138.890912 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -432.412951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.412951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.412951 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.106 local terms energy: -136.220963 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -403.913039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913039 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.786 local terms energy: -123.398340 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.369 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -396.751680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.751680 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.279 local terms energy: -130.706581 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.658 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -329.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.566433 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -91.418 Base-Backbone interact. energy: -1.058 local terms energy: -108.381322 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -18.304 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -319.375791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.375791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375791 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -111.177 Base-Backbone interact. energy: 0.493 local terms energy: -116.809892 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -29.115 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -233.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.746162 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.075 local terms energy: -103.160082 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -130.181070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.181070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.181070 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -44.596 Base-Backbone interact. energy: -0.566 local terms energy: -77.738861 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -138.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.122220 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -45.260 Base-Backbone interact. energy: 0.358 local terms energy: -84.402729 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -461.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940232 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.004 local terms energy: -140.358528 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -421.123229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.123229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.123229 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.008 local terms energy: -139.073892 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -391.860714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.860714 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.235 local terms energy: -135.811306 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -409.664424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.664424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664424 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.856 local terms energy: -137.380330 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -403.278585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278585 (E_RNA) where: Base-Base interactions energy: -279.164 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.680 local terms energy: -123.435054 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -34.369 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -312.588754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.588754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588754 (E_RNA) where: Base-Base interactions energy: -208.790 where: short stacking energy: -92.744 Base-Backbone interact. energy: -0.901 local terms energy: -102.898388 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -315.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.895620 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.110 local terms energy: -113.590625 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -21.887 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -233.584959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.584959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.584959 (E_RNA) where: Base-Base interactions energy: -131.274 where: short stacking energy: -61.595 Base-Backbone interact. energy: -1.744 local terms energy: -100.566583 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -137.221873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.221873 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -46.077 Base-Backbone interact. energy: -1.172 local terms energy: -68.804471 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -0.780 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -136.680335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.680335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.680335 (E_RNA) where: Base-Base interactions energy: -38.806 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.246 local terms energy: -97.628406 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -11.247 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: 163 Temperature: 0.900000 Total energy: -470.341439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341439 (E_RNA) where: Base-Base interactions energy: -311.678 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.008 local terms energy: -158.655550 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -433.042404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.042404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.042404 (E_RNA) where: Base-Base interactions energy: -290.239 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.320 local terms energy: -142.483129 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -387.574436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574436 (E_RNA) where: Base-Base interactions energy: -257.578 where: short stacking energy: -116.726 Base-Backbone interact. energy: -1.349 local terms energy: -128.647015 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -428.536938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.536938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536938 (E_RNA) where: Base-Base interactions energy: -280.252 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.008 local terms energy: -148.276664 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.921 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -406.578791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.578791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.578791 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -111.316 Base-Backbone interact. energy: 1.259 local terms energy: -125.619531 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -306.540236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.540236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.540236 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.050 local terms energy: -113.347986 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -317.511051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.511051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511051 (E_RNA) where: Base-Base interactions energy: -190.973 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.580 local terms energy: -125.958012 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -195.817384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.817384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.817384 (E_RNA) where: Base-Base interactions energy: -104.771 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.252 local terms energy: -90.793921 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -137.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042176 (E_RNA) where: Base-Base interactions energy: -57.205 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.530 local terms energy: -79.306505 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -147.992067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.992067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.992067 (E_RNA) where: Base-Base interactions energy: -65.969 where: short stacking energy: -54.399 Base-Backbone interact. energy: 0.739 local terms energy: -82.761712 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -446.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.763850 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.345 local terms energy: -141.137542 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -42.996 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: 164 Temperature: 0.950000 Total energy: -454.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.590006 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.415 local terms energy: -140.766114 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -44.637 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -431.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.128019 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -130.279 Base-Backbone interact. energy: -1.724 local terms energy: -137.078880 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -380.382003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.382003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.382003 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.691 local terms energy: -116.467895 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -31.506 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -395.969421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969421 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.101 local terms energy: -122.782741 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -289.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.740687 (E_RNA) where: Base-Base interactions energy: -183.751 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.172 local terms energy: -105.817914 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -346.496563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.496563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.496563 (E_RNA) where: Base-Base interactions energy: -221.277 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.218 local terms energy: -125.001615 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -187.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.825719 (E_RNA) where: Base-Base interactions energy: -100.206 where: short stacking energy: -43.990 Base-Backbone interact. energy: 2.150 local terms energy: -89.770007 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -131.350458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.350458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.350458 (E_RNA) where: Base-Base interactions energy: -49.964 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.413 local terms energy: -80.973660 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -135.715252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.715252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.715252 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.182 local terms energy: -96.513218 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -6.025 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -442.686230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.686230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.686230 (E_RNA) where: Base-Base interactions energy: -306.509 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.544 local terms energy: -135.633266 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -40.545 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: 165 Temperature: 0.950000 Total energy: -446.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.450240 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.036 local terms energy: -139.122098 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -445.723279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.723279 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.103 local terms energy: -143.836776 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -392.757453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.757453 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.047 local terms energy: -129.111214 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.142 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -401.558913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.558913 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.581 local terms energy: -133.026015 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -34.676 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -349.242145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242145 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.314 local terms energy: -130.036739 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -284.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.194192 (E_RNA) where: Base-Base interactions energy: -182.804 where: short stacking energy: -81.587 Base-Backbone interact. energy: 2.115 local terms energy: -103.505702 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -18.453 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -203.417373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.417373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.417373 (E_RNA) where: Base-Base interactions energy: -121.364 where: short stacking energy: -41.147 Base-Backbone interact. energy: -1.218 local terms energy: -80.835561 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -128.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.692605 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -42.943 Base-Backbone interact. energy: 0.866 local terms energy: -82.729324 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -6.103 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -140.075321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.075321 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -46.508 Base-Backbone interact. energy: 0.241 local terms energy: -78.791048 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -465.365018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.365018 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.593 local terms energy: -147.637180 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.376 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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -445.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.078366 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.070 local terms energy: -144.359042 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.876 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: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -453.148867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.148867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.148867 (E_RNA) where: Base-Base interactions energy: -321.829 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.221 local terms energy: -131.099354 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -401.593168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593168 (E_RNA) where: Base-Base interactions energy: -281.587 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.454 local terms energy: -119.551683 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -33.602 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -390.474805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474805 (E_RNA) where: Base-Base interactions energy: -263.941 where: short stacking energy: -112.865 Base-Backbone interact. energy: -1.029 local terms energy: -125.504580 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -347.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.021818 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.609 local terms energy: -113.951170 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -33.444 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -294.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.379943 (E_RNA) where: Base-Base interactions energy: -194.304 where: short stacking energy: -75.740 Base-Backbone interact. energy: -1.386 local terms energy: -98.689491 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -18.472 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -262.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905576 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.174 local terms energy: -107.607255 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -159.452491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.452491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.452491 (E_RNA) where: Base-Base interactions energy: -71.512 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.002 local terms energy: -87.938205 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -128.634035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.634035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.634035 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -49.356 Base-Backbone interact. energy: -1.006 local terms energy: -78.271840 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -3.667 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -469.094482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094482 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.350 local terms energy: -138.798708 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -427.605550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.605550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.605550 (E_RNA) where: Base-Base interactions energy: -296.972 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.051 local terms energy: -130.581682 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -436.548144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.548144 (E_RNA) where: Base-Base interactions energy: -307.131 where: short stacking energy: -121.425 Base-Backbone interact. energy: -1.262 local terms energy: -128.154819 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -425.874115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.874115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.874115 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.093 local terms energy: -130.126305 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -386.076267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.076267 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.003 local terms energy: -140.061801 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -347.156873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156873 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.099 local terms energy: -125.116543 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -279.973732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.973732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.973732 (E_RNA) where: Base-Base interactions energy: -180.983 where: short stacking energy: -70.855 Base-Backbone interact. energy: -1.560 local terms energy: -97.430521 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -284.628883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.628883 (E_RNA) where: Base-Base interactions energy: -183.251 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.518 local terms energy: -100.859664 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -135.401815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.401815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.401815 (E_RNA) where: Base-Base interactions energy: -49.082 where: short stacking energy: -45.412 Base-Backbone interact. energy: -0.602 local terms energy: -85.717907 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -132.930998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.930998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.930998 (E_RNA) where: Base-Base interactions energy: -52.452 where: short stacking energy: -50.323 Base-Backbone interact. energy: 0.053 local terms energy: -80.532653 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -17.658 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -444.342190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.342190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.342190 (E_RNA) where: Base-Base interactions energy: -291.227 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.679 local terms energy: -152.436573 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -446.775153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.775153 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.476 local terms energy: -143.082091 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -422.652736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.652736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.652736 (E_RNA) where: Base-Base interactions energy: -290.716 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.345 local terms energy: -131.591647 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.086 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -426.166515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.166515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.166515 (E_RNA) where: Base-Base interactions energy: -293.693 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.677 local terms energy: -131.796141 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -351.551014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.551014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.551014 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.194 local terms energy: -126.167757 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -367.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.134704 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.187 local terms energy: -127.072715 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -32.103 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -295.569287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.569287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569287 (E_RNA) where: Base-Base interactions energy: -183.030 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.198 local terms energy: -112.342163 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -299.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324722 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.423 local terms energy: -109.956360 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -20.682 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -140.733486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.733486 (E_RNA) where: Base-Base interactions energy: -50.823 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.149 local terms energy: -89.762106 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -13.323 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -122.664247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.664247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.664247 (E_RNA) where: Base-Base interactions energy: -54.992 where: short stacking energy: -45.724 Base-Backbone interact. energy: 0.019 local terms energy: -67.691341 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -449.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600252 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -137.768 Base-Backbone interact. energy: 0.696 local terms energy: -138.846265 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.960 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -440.077608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.077608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077608 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.437 local terms energy: -138.672028 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.340 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -434.120310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.120310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120310 (E_RNA) where: Base-Base interactions energy: -298.848 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.351 local terms energy: -134.921746 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -414.449922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.449922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.449922 (E_RNA) where: Base-Base interactions energy: -276.345 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.732 local terms energy: -137.372523 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -344.950400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950400 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.457 local terms energy: -129.932345 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -370.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.349512 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.745 local terms energy: -117.235019 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -281.144616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.144616 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.408 local terms energy: -111.184678 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -296.449671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.449671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.449671 (E_RNA) where: Base-Base interactions energy: -198.449 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.384 local terms energy: -97.616633 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -141.717318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.717318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.717318 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -42.262 Base-Backbone interact. energy: 0.261 local terms energy: -83.232873 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -14.641 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -122.091324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.091324 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -40.426 Base-Backbone interact. energy: 1.499 local terms energy: -81.302477 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -455.214999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.214999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.214999 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.847 local terms energy: -144.272834 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -434.125722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.125722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.125722 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.292 local terms energy: -144.909730 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.547 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -435.606451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.606451 (E_RNA) where: Base-Base interactions energy: -297.834 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.213 local terms energy: -137.558547 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -408.274134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.274134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274134 (E_RNA) where: Base-Base interactions energy: -277.501 where: short stacking energy: -125.052 Base-Backbone interact. energy: 0.786 local terms energy: -131.559232 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -14.728 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -386.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.104683 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -109.605 Base-Backbone interact. energy: -0.668 local terms energy: -129.864297 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.658 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -320.895023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.895023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.895023 (E_RNA) where: Base-Base interactions energy: -196.573 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.152 local terms energy: -124.170150 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -22.692 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -334.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348813 (E_RNA) where: Base-Base interactions energy: -214.223 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.194 local terms energy: -119.931380 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -281.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435763 (E_RNA) where: Base-Base interactions energy: -164.092 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.886 local terms energy: -116.457894 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -136.268057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.268057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.268057 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.944 local terms energy: -93.009685 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -1.317 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -116.591733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.591733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.591733 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.489 local terms energy: -70.829389 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: 3.116 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -458.800103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800103 (E_RNA) where: Base-Base interactions energy: -307.102 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.366 local terms energy: -151.331744 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -427.434897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.434897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.434897 (E_RNA) where: Base-Base interactions energy: -293.543 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.033 local terms energy: -133.859677 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -445.978713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.978713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978713 (E_RNA) where: Base-Base interactions energy: -303.247 where: short stacking energy: -120.437 Base-Backbone interact. energy: 0.525 local terms energy: -143.256747 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -436.098215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098215 (E_RNA) where: Base-Base interactions energy: -301.431 where: short stacking energy: -133.096 Base-Backbone interact. energy: 0.245 local terms energy: -134.911669 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.865 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -391.684467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.684467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.684467 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.196 local terms energy: -130.076078 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -319.952903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.952903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.952903 (E_RNA) where: Base-Base interactions energy: -200.534 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.452 local terms energy: -118.966137 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -331.862338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.862338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.862338 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -89.985 Base-Backbone interact. energy: -1.073 local terms energy: -118.663131 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -25.978 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -269.741211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.741211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.741211 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.140 local terms energy: -99.165965 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.088 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -147.744836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.744836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.744836 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.498 local terms energy: -87.606628 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -137.690985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.690985 (E_RNA) where: Base-Base interactions energy: -59.835 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.312 local terms energy: -77.544022 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -457.115289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.115289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.115289 (E_RNA) where: Base-Base interactions energy: -309.549 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.278 local terms energy: -147.289031 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.924 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -420.171222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.171222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.171222 (E_RNA) where: Base-Base interactions energy: -285.940 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.187 local terms energy: -134.043687 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -445.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476121 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.465 local terms energy: -139.628273 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -46.157 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -436.840948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.840948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.840948 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.099 local terms energy: -144.645466 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -355.554642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.554642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.554642 (E_RNA) where: Base-Base interactions energy: -229.150 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.436 local terms energy: -125.968727 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -29.775 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -348.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.648228 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.001 local terms energy: -114.269946 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -354.040865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.040865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040865 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -97.468 Base-Backbone interact. energy: -1.294 local terms energy: -114.061673 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -30.933 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -277.104679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.104679 (E_RNA) where: Base-Base interactions energy: -177.526 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.558 local terms energy: -99.020493 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.475 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -139.082323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.082323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.082323 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.250 local terms energy: -99.406683 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -5.691 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -118.504194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.504194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.504194 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.510 local terms energy: -82.826333 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -9.491 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -453.667135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.667135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.667135 (E_RNA) where: Base-Base interactions energy: -310.598 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.083 local terms energy: -142.986561 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -453.758413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.758413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.758413 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.150 local terms energy: -138.969916 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -42.947 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -394.230492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230492 (E_RNA) where: Base-Base interactions energy: -256.790 where: short stacking energy: -123.693 Base-Backbone interact. energy: 1.190 local terms energy: -138.630874 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -412.152235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.152235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152235 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.254 local terms energy: -124.821270 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -351.012673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.012673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012673 (E_RNA) where: Base-Base interactions energy: -221.497 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.191 local terms energy: -129.324859 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -366.825289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825289 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.346 local terms energy: -110.117305 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -327.231173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.231173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231173 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.734 local terms energy: -119.793798 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -22.657 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -281.409250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.409250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409250 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.935 local terms energy: -99.724083 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -139.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.376684 (E_RNA) where: Base-Base interactions energy: -62.713 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.024 local terms energy: -76.639901 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -122.868620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.868620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.868620 (E_RNA) where: Base-Base interactions energy: -50.723 where: short stacking energy: -34.896 Base-Backbone interact. energy: 0.838 local terms energy: -72.983519 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -454.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448370 (E_RNA) where: Base-Base interactions energy: -314.554 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.028 local terms energy: -139.922239 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.424 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -443.863303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.863303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.863303 (E_RNA) where: Base-Base interactions energy: -294.644 where: short stacking energy: -131.597 Base-Backbone interact. energy: -1.026 local terms energy: -148.192727 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -400.044669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044669 (E_RNA) where: Base-Base interactions energy: -271.781 where: short stacking energy: -113.343 Base-Backbone interact. energy: 0.143 local terms energy: -128.406868 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -31.705 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -408.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381783 (E_RNA) where: Base-Base interactions energy: -271.564 where: short stacking energy: -127.970 Base-Backbone interact. energy: 0.080 local terms energy: -136.897504 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -389.065337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.065337 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.312 local terms energy: -128.527687 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -35.134 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -330.228007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.228007 (E_RNA) where: Base-Base interactions energy: -204.810 where: short stacking energy: -108.648 Base-Backbone interact. energy: 0.303 local terms energy: -125.720761 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -369.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.819378 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.236 local terms energy: -106.182757 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -28.451 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -270.370710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.370710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.370710 (E_RNA) where: Base-Base interactions energy: -157.617 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.343 local terms energy: -112.409997 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -20.787 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -141.677992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.677992 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.259 local terms energy: -94.024366 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -134.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.717385 (E_RNA) where: Base-Base interactions energy: -54.020 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.789 local terms energy: -79.908274 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -454.203443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.203443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203443 (E_RNA) where: Base-Base interactions energy: -306.720 where: short stacking energy: -137.578 Base-Backbone interact. energy: 0.195 local terms energy: -147.678373 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -438.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.918871 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.089 local terms energy: -152.768663 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -41.097 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -409.646285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.646285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.646285 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -110.640 Base-Backbone interact. energy: 0.523 local terms energy: -124.272510 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -28.069 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -396.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.640470 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.281 local terms energy: -140.302970 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -406.562672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.562672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562672 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.337 local terms energy: -136.719731 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -373.837246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.837246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.837246 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.789 local terms energy: -116.905239 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -349.766938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.766938 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -109.539 Base-Backbone interact. energy: 1.295 local terms energy: -123.925361 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -29.959 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -287.569265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569265 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -78.002 Base-Backbone interact. energy: -1.212 local terms energy: -106.255118 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -20.861 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -140.801407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.801407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.801407 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -48.684 Base-Backbone interact. energy: 3.670 local terms energy: -90.215693 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -8.382 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -136.947281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.947281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.947281 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.265 local terms energy: -96.482219 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -454.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.240923 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.135 local terms energy: -141.076846 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -447.828173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.828173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.828173 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.173 local terms energy: -145.111545 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -440.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.585998 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.901 local terms energy: -144.436259 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.025 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -411.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.000719 (E_RNA) where: Base-Base interactions energy: -284.683 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.151 local terms energy: -126.166755 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -396.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.477567 (E_RNA) where: Base-Base interactions energy: -258.503 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.063 local terms energy: -137.911861 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -373.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696319 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.101 local terms energy: -127.628060 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -355.770959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.770959 (E_RNA) where: Base-Base interactions energy: -227.951 where: short stacking energy: -110.068 Base-Backbone interact. energy: -1.092 local terms energy: -126.727789 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -284.690172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.690172 (E_RNA) where: Base-Base interactions energy: -164.928 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.343 local terms energy: -119.419089 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -138.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.168079 (E_RNA) where: Base-Base interactions energy: -47.658 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.695 local terms energy: -89.814732 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -119.189270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189270 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -31.123 Base-Backbone interact. energy: 0.080 local terms energy: -83.116057 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: 1.982 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -460.429836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429836 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.017 local terms energy: -151.123164 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -442.416356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.416356 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.092 local terms energy: -143.583640 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -43.740 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -440.539429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.539429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539429 (E_RNA) where: Base-Base interactions energy: -292.473 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.525 local terms energy: -147.541200 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -411.866504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.866504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.866504 (E_RNA) where: Base-Base interactions energy: -277.599 where: short stacking energy: -109.088 Base-Backbone interact. energy: 0.381 local terms energy: -134.648289 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -385.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509857 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.271 local terms energy: -123.442158 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -372.691453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691453 (E_RNA) where: Base-Base interactions energy: -249.402 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.154 local terms energy: -123.135724 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -34.041 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -355.831527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.831527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831527 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.021 local terms energy: -133.976131 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -277.472239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.472239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.472239 (E_RNA) where: Base-Base interactions energy: -168.831 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.817 local terms energy: -107.823918 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -139.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.839247 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.194 local terms energy: -96.138825 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -121.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.120955 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -42.504 Base-Backbone interact. energy: 1.235 local terms energy: -74.496608 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -455.852641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.852641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.852641 (E_RNA) where: Base-Base interactions energy: -318.301 where: short stacking energy: -140.834 Base-Backbone interact. energy: 0.551 local terms energy: -138.102686 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -449.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.504202 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.273 local terms energy: -143.927283 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -419.493761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.493761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.493761 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.308 local terms energy: -142.560633 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -435.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.168226 (E_RNA) where: Base-Base interactions energy: -301.627 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.653 local terms energy: -132.887989 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -43.239 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -390.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.626948 (E_RNA) where: Base-Base interactions energy: -255.351 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.446 local terms energy: -134.829396 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -383.338079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.338079 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -103.144 Base-Backbone interact. energy: 1.552 local terms energy: -119.948162 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -29.185 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -353.302731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302731 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -114.373 Base-Backbone interact. energy: 0.503 local terms energy: -124.383294 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.831 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -271.082760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.082760 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.182 local terms energy: -103.958243 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -140.668246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.668246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.668246 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -44.125 Base-Backbone interact. energy: -4.433 local terms energy: -80.998733 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -126.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.767920 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.412 local terms energy: -84.559218 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.172 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -469.713904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.713904 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.118 local terms energy: -153.475965 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -438.075983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.075983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.075983 (E_RNA) where: Base-Base interactions energy: -286.844 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.477 local terms energy: -150.754520 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.588 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -436.715949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.715949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715949 (E_RNA) where: Base-Base interactions energy: -294.476 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.379 local terms energy: -141.860575 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -401.751477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.751477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.751477 (E_RNA) where: Base-Base interactions energy: -279.813 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.024 local terms energy: -121.915169 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.334 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -408.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860866 (E_RNA) where: Base-Base interactions energy: -286.483 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.838 local terms energy: -121.539648 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -4.691 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -373.135462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.135462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.135462 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -113.688 Base-Backbone interact. energy: 0.454 local terms energy: -121.548789 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -333.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.923906 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -101.748 Base-Backbone interact. energy: -1.444 local terms energy: -118.352351 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -288.449270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.449270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.449270 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -87.350 Base-Backbone interact. energy: 0.039 local terms energy: -100.551875 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -27.023 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -132.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315273 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.078 local terms energy: -79.238756 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -8.088 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -131.496320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.496320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.496320 (E_RNA) where: Base-Base interactions energy: -40.843 where: short stacking energy: -40.428 Base-Backbone interact. energy: 2.063 local terms energy: -92.715440 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -463.780275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.780275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.780275 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.113 local terms energy: -150.993031 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -454.560621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.560621 (E_RNA) where: Base-Base interactions energy: -309.099 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.772 local terms energy: -144.689286 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -419.431784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.431784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.431784 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.098 local terms energy: -138.000510 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.970 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -437.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.353354 (E_RNA) where: Base-Base interactions energy: -297.026 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.325 local terms energy: -140.651551 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -393.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102112 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.150 local terms energy: -123.578904 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -34.058 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: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -368.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271170 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.253 local terms energy: -131.884952 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -330.553827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.553827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553827 (E_RNA) where: Base-Base interactions energy: -210.762 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.296 local terms energy: -119.494888 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -31.245 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -284.490752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.490752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.490752 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.245 local terms energy: -116.744941 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -135.127267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.127267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.127267 (E_RNA) where: Base-Base interactions energy: -52.178 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.216 local terms energy: -82.732922 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -138.774974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774974 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.321 local terms energy: -76.787203 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -463.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.137814 (E_RNA) where: Base-Base interactions energy: -315.909 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.134 local terms energy: -147.362570 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.912 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: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -446.715904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715904 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.207 local terms energy: -141.523449 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -451.862508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.862508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.862508 (E_RNA) where: Base-Base interactions energy: -308.394 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.854 local terms energy: -142.614003 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.667 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -408.874441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.874441 (E_RNA) where: Base-Base interactions energy: -280.558 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.442 local terms energy: -127.874264 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.937 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -416.043016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043016 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.057 local terms energy: -137.380906 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -381.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424435 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -105.547 Base-Backbone interact. energy: 0.876 local terms energy: -123.188046 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -329.441855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.441855 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -99.451 Base-Backbone interact. energy: -1.783 local terms energy: -119.650695 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -28.111 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -285.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.201824 (E_RNA) where: Base-Base interactions energy: -181.645 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.301 local terms energy: -103.256272 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -129.498836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.498836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.498836 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.668 local terms energy: -83.686255 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -155.951981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.951981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.951981 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -52.756 Base-Backbone interact. energy: 0.678 local terms energy: -82.709832 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -459.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.360016 (E_RNA) where: Base-Base interactions energy: -311.333 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.255 local terms energy: -147.771214 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -428.995093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.995093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.995093 (E_RNA) where: Base-Base interactions energy: -302.497 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.560 local terms energy: -125.937412 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -435.838841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.838841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.838841 (E_RNA) where: Base-Base interactions energy: -295.039 where: short stacking energy: -124.309 Base-Backbone interact. energy: 0.076 local terms energy: -140.875287 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -45.878 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -412.317443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317443 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.084 local terms energy: -146.706745 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -431.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.192707 (E_RNA) where: Base-Base interactions energy: -281.787 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.063 local terms energy: -149.343441 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -378.255173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255173 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -107.750 Base-Backbone interact. energy: 0.051 local terms energy: -122.263920 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -312.823237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.823237 (E_RNA) where: Base-Base interactions energy: -199.302 where: short stacking energy: -87.975 Base-Backbone interact. energy: 1.940 local terms energy: -115.460605 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -19.563 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -319.764494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.764494 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -95.003 Base-Backbone interact. energy: -2.490 local terms energy: -109.687097 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -132.139988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.139988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.139988 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -42.707 Base-Backbone interact. energy: 0.508 local terms energy: -90.341203 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -115.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189472 (E_RNA) where: Base-Base interactions energy: -27.441 where: short stacking energy: -23.119 Base-Backbone interact. energy: -0.168 local terms energy: -87.580848 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.107 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -465.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.942529 (E_RNA) where: Base-Base interactions energy: -314.618 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.090 local terms energy: -151.234471 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -451.705168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.705168 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.020 local terms energy: -141.107157 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -439.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.302296 (E_RNA) where: Base-Base interactions energy: -297.576 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.563 local terms energy: -141.163453 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.780 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -391.823909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.823909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823909 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -123.039 Base-Backbone interact. energy: 0.839 local terms energy: -131.846647 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -421.534770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.534770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.534770 (E_RNA) where: Base-Base interactions energy: -292.550 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.137 local terms energy: -128.847977 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -371.828999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.828999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828999 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.816 local terms energy: -114.827790 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -297.111472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.111472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.111472 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.552 local terms energy: -113.820966 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -262.584852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.584852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.584852 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -66.617 Base-Backbone interact. energy: 0.267 local terms energy: -104.732501 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -14.168 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -144.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.305758 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -44.962 Base-Backbone interact. energy: -0.064 local terms energy: -95.099739 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -125.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.584572 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -35.788 Base-Backbone interact. energy: 0.355 local terms energy: -80.360137 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: 5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -469.660342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.660342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660342 (E_RNA) where: Base-Base interactions energy: -312.546 where: short stacking energy: -135.927 Base-Backbone interact. energy: -0.291 local terms energy: -156.823432 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.616 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: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -463.461532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.461532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461532 (E_RNA) where: Base-Base interactions energy: -321.940 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.205 local terms energy: -141.316628 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -43.253 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -450.316041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.316041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.316041 (E_RNA) where: Base-Base interactions energy: -307.389 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.882 local terms energy: -142.045733 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -39.953 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: 184 Temperature: 1.050000 Total energy: -399.627872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.627872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.627872 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.277 local terms energy: -125.477023 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.892 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -424.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.240037 (E_RNA) where: Base-Base interactions energy: -278.560 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.052 local terms energy: -145.627787 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -42.330 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -383.801670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.801670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.801670 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.655 local terms energy: -128.294200 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -33.625 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -294.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.921105 (E_RNA) where: Base-Base interactions energy: -192.583 where: short stacking energy: -89.674 Base-Backbone interact. energy: 0.740 local terms energy: -103.078100 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -232.109121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.109121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.109121 (E_RNA) where: Base-Base interactions energy: -141.277 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.084 local terms energy: -90.748881 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -142.409805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.409805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409805 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.433 local terms energy: -73.834459 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 2.505 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -120.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.625883 (E_RNA) where: Base-Base interactions energy: -40.570 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.276 local terms energy: -79.779045 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: 0.900 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -468.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285579 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.229 local terms energy: -135.966181 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -460.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.706847 (E_RNA) where: Base-Base interactions energy: -314.879 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.236 local terms energy: -145.591521 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -450.639148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.639148 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.008 local terms energy: -151.464664 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.021 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -425.533676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.533676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.533676 (E_RNA) where: Base-Base interactions energy: -280.468 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.002 local terms energy: -145.063269 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -389.166533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.166533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.166533 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.097 local terms energy: -126.360450 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -371.027926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027926 (E_RNA) where: Base-Base interactions energy: -243.810 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.929 local terms energy: -126.288649 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -291.717096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.717096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.717096 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -91.810 Base-Backbone interact. energy: -1.648 local terms energy: -87.166587 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -270.204090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.204090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.204090 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -78.662 Base-Backbone interact. energy: -1.312 local terms energy: -96.575496 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -141.832853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.832853 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -57.313 Base-Backbone interact. energy: 1.726 local terms energy: -74.602318 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -13.176 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -123.616628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.616628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.616628 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -42.148 Base-Backbone interact. energy: -0.237 local terms energy: -81.072672 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -469.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.800397 (E_RNA) where: Base-Base interactions energy: -319.388 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.530 local terms energy: -149.882544 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -45.855 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -444.149247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149247 (E_RNA) where: Base-Base interactions energy: -313.089 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.334 local terms energy: -130.726167 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -41.211 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -411.602400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602400 (E_RNA) where: Base-Base interactions energy: -279.116 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.252 local terms energy: -132.234523 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -39.748 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -421.834066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.834066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.834066 (E_RNA) where: Base-Base interactions energy: -290.610 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.152 local terms energy: -131.072110 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -388.150527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150527 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.066 local terms energy: -128.240968 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -366.434065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434065 (E_RNA) where: Base-Base interactions energy: -242.791 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.172 local terms energy: -123.470804 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -284.756002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756002 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -81.216 Base-Backbone interact. energy: -2.088 local terms energy: -97.862238 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -22.563 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -262.520737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.520737 (E_RNA) where: Base-Base interactions energy: -162.984 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.048 local terms energy: -99.488994 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -145.147719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.147719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.147719 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -47.957 Base-Backbone interact. energy: -0.200 local terms energy: -89.413429 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -6.008 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -127.446927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.446927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.446927 (E_RNA) where: Base-Base interactions energy: -53.127 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.725 local terms energy: -73.594303 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -13.076 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -461.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252106 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -139.246 Base-Backbone interact. energy: 0.131 local terms energy: -149.887396 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -453.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784696 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -126.522 Base-Backbone interact. energy: -1.849 local terms energy: -137.934145 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -452.866268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.866268 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.903 local terms energy: -131.316540 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -415.921874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.921874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.921874 (E_RNA) where: Base-Base interactions energy: -279.439 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.011 local terms energy: -136.472506 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.274 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -391.423617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423617 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -121.965 Base-Backbone interact. energy: 3.788 local terms energy: -124.838057 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -381.809808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.809808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809808 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -116.425 Base-Backbone interact. energy: 1.256 local terms energy: -110.948870 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -278.208183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.208183 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -81.918 Base-Backbone interact. energy: -1.204 local terms energy: -100.321541 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -264.801693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.801693 (E_RNA) where: Base-Base interactions energy: -149.647 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.233 local terms energy: -114.920836 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -22.245 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -136.904522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.904522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.904522 (E_RNA) where: Base-Base interactions energy: -51.984 where: short stacking energy: -53.656 Base-Backbone interact. energy: 1.165 local terms energy: -86.085735 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -136.299738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.299738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.299738 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.248 local terms energy: -89.141179 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -467.090980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.090980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.090980 (E_RNA) where: Base-Base interactions energy: -321.646 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.082 local terms energy: -145.362926 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -46.231 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -463.501660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.501660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501660 (E_RNA) where: Base-Base interactions energy: -317.692 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.955 local terms energy: -144.854598 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -438.664217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664217 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.403 local terms energy: -141.114764 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -438.401290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401290 (E_RNA) where: Base-Base interactions energy: -307.794 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.402 local terms energy: -130.204803 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -376.883075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883075 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.086 local terms energy: -124.349975 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -31.251 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -390.782877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782877 (E_RNA) where: Base-Base interactions energy: -263.060 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.119 local terms energy: -127.603806 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -312.833135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833135 (E_RNA) where: Base-Base interactions energy: -205.494 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.069 local terms energy: -107.270349 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -237.266504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.266504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.266504 (E_RNA) where: Base-Base interactions energy: -147.996 where: short stacking energy: -75.278 Base-Backbone interact. energy: -1.376 local terms energy: -87.894471 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -124.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.126445 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.166 local terms energy: -80.412232 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -137.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.408957 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.285 local terms energy: -85.240327 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -469.911503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911503 (E_RNA) where: Base-Base interactions energy: -319.917 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.531 local terms energy: -149.462806 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -44.463 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -467.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655972 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.311 local terms energy: -149.606073 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -439.298727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.298727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.298727 (E_RNA) where: Base-Base interactions energy: -303.684 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.929 local terms energy: -134.685814 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -41.439 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -409.747599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.747599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.747599 (E_RNA) where: Base-Base interactions energy: -267.881 where: short stacking energy: -117.761 Base-Backbone interact. energy: -1.050 local terms energy: -140.816487 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.378 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -407.290231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.290231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.290231 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -117.641 Base-Backbone interact. energy: -0.495 local terms energy: -134.211820 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -386.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565755 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.065 local terms energy: -134.021837 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -331.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037862 (E_RNA) where: Base-Base interactions energy: -216.224 where: short stacking energy: -94.826 Base-Backbone interact. energy: -1.601 local terms energy: -113.213209 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -245.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.784770 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.411 local terms energy: -96.769079 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -25.887 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -135.730815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.730815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.730815 (E_RNA) where: Base-Base interactions energy: -66.099 where: short stacking energy: -51.701 Base-Backbone interact. energy: 0.290 local terms energy: -69.920979 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -10.597 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -135.318785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.318785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.318785 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -36.501 Base-Backbone interact. energy: -0.460 local terms energy: -88.549503 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: 4.635 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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -469.777030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.777030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777030 (E_RNA) where: Base-Base interactions energy: -322.835 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.402 local terms energy: -146.540291 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.552 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -463.672001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.672001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672001 (E_RNA) where: Base-Base interactions energy: -318.835 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.095 local terms energy: -144.741268 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.044 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -433.319460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.319460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.319460 (E_RNA) where: Base-Base interactions energy: -289.978 where: short stacking energy: -130.057 Base-Backbone interact. energy: -0.010 local terms energy: -143.330787 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.854 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -420.835199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.835199 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.001 local terms energy: -129.434405 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -397.759744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.759744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.759744 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.142 local terms energy: -132.599357 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -384.605472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605472 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.182 local terms energy: -128.695004 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -358.011403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.011403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011403 (E_RNA) where: Base-Base interactions energy: -227.281 where: short stacking energy: -106.666 Base-Backbone interact. energy: 0.371 local terms energy: -131.101232 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -281.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.766028 (E_RNA) where: Base-Base interactions energy: -182.215 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.549 local terms energy: -99.002749 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -152.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.180471 (E_RNA) where: Base-Base interactions energy: -60.011 where: short stacking energy: -55.459 Base-Backbone interact. energy: -1.609 local terms energy: -90.559889 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -133.925417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.925417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.925417 (E_RNA) where: Base-Base interactions energy: -55.240 where: short stacking energy: -34.326 Base-Backbone interact. energy: 2.551 local terms energy: -81.236899 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: 4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -463.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.277348 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.064 local terms energy: -143.984318 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -45.708 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -447.419126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.419126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.419126 (E_RNA) where: Base-Base interactions energy: -306.889 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.255 local terms energy: -140.274576 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -41.956 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -430.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.278245 (E_RNA) where: Base-Base interactions energy: -296.385 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.161 local terms energy: -133.731977 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -425.444655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.444655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444655 (E_RNA) where: Base-Base interactions energy: -288.058 where: short stacking energy: -120.056 Base-Backbone interact. energy: -2.010 local terms energy: -135.376621 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -398.701373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.701373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.701373 (E_RNA) where: Base-Base interactions energy: -265.530 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.206 local terms energy: -132.965566 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -384.220419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.220419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220419 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -101.034 Base-Backbone interact. energy: -1.258 local terms energy: -119.959577 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -334.524166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.524166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.524166 (E_RNA) where: Base-Base interactions energy: -218.428 where: short stacking energy: -93.926 Base-Backbone interact. energy: -1.191 local terms energy: -114.905156 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -29.105 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -293.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.860699 (E_RNA) where: Base-Base interactions energy: -184.554 where: short stacking energy: -83.816 Base-Backbone interact. energy: -1.183 local terms energy: -108.123403 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -16.178 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -141.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.528095 (E_RNA) where: Base-Base interactions energy: -58.328 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.199 local terms energy: -83.001074 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -127.174306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174306 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -44.971 Base-Backbone interact. energy: -0.158 local terms energy: -78.826965 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -4.849 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -460.853746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.853746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853746 (E_RNA) where: Base-Base interactions energy: -315.754 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.027 local terms energy: -145.072615 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.498 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -447.425428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.425428 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.228 local terms energy: -145.950375 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -432.309773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.309773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.309773 (E_RNA) where: Base-Base interactions energy: -288.174 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.222 local terms energy: -143.913750 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.142 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -407.370557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.370557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.370557 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.047 local terms energy: -131.932464 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -22.533 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -397.994803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.994803 (E_RNA) where: Base-Base interactions energy: -266.103 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.046 local terms energy: -131.846599 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -403.165602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.165602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.165602 (E_RNA) where: Base-Base interactions energy: -280.356 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.072 local terms energy: -122.737470 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -294.912449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.912449 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -90.175 Base-Backbone interact. energy: -0.320 local terms energy: -110.296621 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -20.404 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -276.501574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.501574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501574 (E_RNA) where: Base-Base interactions energy: -176.512 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.471 local terms energy: -99.518553 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -136.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.215102 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.311 local terms energy: -87.694033 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -134.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.922959 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -47.751 Base-Backbone interact. energy: 1.048 local terms energy: -78.369380 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -468.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405367 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.515 local terms energy: -142.978285 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -451.990862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.990862 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.005 local terms energy: -147.462052 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -464.039017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.039017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.039017 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.004 local terms energy: -146.343946 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -386.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.059733 (E_RNA) where: Base-Base interactions energy: -258.878 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.096 local terms energy: -127.085669 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -403.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.058720 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.032 local terms energy: -138.348822 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -377.053860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053860 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.094 local terms energy: -117.614214 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -292.365525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365525 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.589 local terms energy: -103.855098 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -19.267 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -278.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699213 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -71.837 Base-Backbone interact. energy: 0.178 local terms energy: -101.491145 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -13.356 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -132.544747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.544747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.544747 (E_RNA) where: Base-Base interactions energy: -53.477 where: short stacking energy: -49.693 Base-Backbone interact. energy: 0.043 local terms energy: -79.110083 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -117.054377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.054377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.054377 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.432 local terms energy: -75.996114 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -448.070076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070076 (E_RNA) where: Base-Base interactions energy: -310.510 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.642 local terms energy: -136.918626 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.052 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -460.522850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.522850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522850 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -134.495 Base-Backbone interact. energy: -1.101 local terms energy: -142.180987 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -448.077712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.077712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.077712 (E_RNA) where: Base-Base interactions energy: -302.748 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.014 local terms energy: -145.315437 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -381.698169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.698169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.698169 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.175 local terms energy: -115.480112 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -32.478 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -396.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.193868 (E_RNA) where: Base-Base interactions energy: -267.295 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.334 local terms energy: -128.564951 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -356.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.264183 (E_RNA) where: Base-Base interactions energy: -238.195 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.138 local terms energy: -117.930837 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -290.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135344 (E_RNA) where: Base-Base interactions energy: -180.670 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.166 local terms energy: -109.299042 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -19.846 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -275.601320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601320 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.334 local terms energy: -104.328640 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -17.665 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -128.774628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774628 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.236 local terms energy: -78.732300 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -7.354 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -136.613493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.613493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.613493 (E_RNA) where: Base-Base interactions energy: -44.883 where: short stacking energy: -38.072 Base-Backbone interact. energy: 2.229 local terms energy: -93.959122 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -460.118526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.118526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118526 (E_RNA) where: Base-Base interactions energy: -316.345 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.091 local terms energy: -143.682649 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -459.128269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.128269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128269 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.054 local terms energy: -151.784336 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -450.096489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.096489 (E_RNA) where: Base-Base interactions energy: -312.107 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.613 local terms energy: -137.376340 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -398.613671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.613671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.613671 (E_RNA) where: Base-Base interactions energy: -263.922 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.411 local terms energy: -134.280181 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -366.094225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.094225 (E_RNA) where: Base-Base interactions energy: -245.676 where: short stacking energy: -100.706 Base-Backbone interact. energy: -1.022 local terms energy: -119.396017 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -360.853996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.853996 (E_RNA) where: Base-Base interactions energy: -239.673 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.425 local terms energy: -120.755885 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -32.292 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -321.019056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.019056 (E_RNA) where: Base-Base interactions energy: -206.642 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.438 local terms energy: -113.939023 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -206.661287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.661287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.661287 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -53.851 Base-Backbone interact. energy: -0.271 local terms energy: -89.634626 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -127.811096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.811096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.811096 (E_RNA) where: Base-Base interactions energy: -48.531 where: short stacking energy: -45.941 Base-Backbone interact. energy: 2.555 local terms energy: -81.834566 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.975525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.975525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.975525 (E_RNA) where: Base-Base interactions energy: -48.352 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.193 local terms energy: -85.430653 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 2.878 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -466.848648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.848648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848648 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.269 local terms energy: -142.150974 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -45.130 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -464.731800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.731800 (E_RNA) where: Base-Base interactions energy: -317.070 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.402 local terms energy: -147.259769 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -16.002 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -441.590545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.590545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.590545 (E_RNA) where: Base-Base interactions energy: -297.384 where: short stacking energy: -128.858 Base-Backbone interact. energy: -0.114 local terms energy: -144.092770 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -397.234674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234674 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -119.842 Base-Backbone interact. energy: -1.035 local terms energy: -130.574686 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -358.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209156 (E_RNA) where: Base-Base interactions energy: -234.535 where: short stacking energy: -100.488 Base-Backbone interact. energy: 0.404 local terms energy: -124.078135 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -347.310556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.310556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.310556 (E_RNA) where: Base-Base interactions energy: -228.372 where: short stacking energy: -96.280 Base-Backbone interact. energy: 2.500 local terms energy: -121.438424 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -23.891 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -287.276638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.276638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.276638 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -74.913 Base-Backbone interact. energy: 0.467 local terms energy: -106.407107 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -22.848 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -249.170342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.170342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170342 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -72.555 Base-Backbone interact. energy: 0.355 local terms energy: -110.925750 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.149 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -141.870153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.870153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.870153 (E_RNA) where: Base-Base interactions energy: -62.590 where: short stacking energy: -44.022 Base-Backbone interact. energy: -0.183 local terms energy: -79.096807 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -121.806409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.806409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.806409 (E_RNA) where: Base-Base interactions energy: -45.971 where: short stacking energy: -44.113 Base-Backbone interact. energy: -0.346 local terms energy: -75.489623 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -10.864 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -465.683175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683175 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -141.015 Base-Backbone interact. energy: -1.051 local terms energy: -143.990643 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -439.281871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.281871 (E_RNA) where: Base-Base interactions energy: -302.505 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.870 local terms energy: -135.906471 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -42.619 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -439.534421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.534421 (E_RNA) where: Base-Base interactions energy: -300.758 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.322 local terms energy: -138.454415 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -426.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225699 (E_RNA) where: Base-Base interactions energy: -295.577 where: short stacking energy: -128.741 Base-Backbone interact. energy: -1.294 local terms energy: -129.355100 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -369.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.528830 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.420 local terms energy: -112.439603 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -297.104816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.104816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.104816 (E_RNA) where: Base-Base interactions energy: -188.722 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.074 local terms energy: -108.308833 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -19.678 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -313.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.744019 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.108 local terms energy: -107.992698 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -279.058493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.058493 (E_RNA) where: Base-Base interactions energy: -168.508 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.438 local terms energy: -110.112938 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -133.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.657471 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.022 local terms energy: -88.568329 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -146.448713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.448713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.448713 (E_RNA) where: Base-Base interactions energy: -64.285 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.273 local terms energy: -81.890597 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -460.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.408628 (E_RNA) where: Base-Base interactions energy: -322.812 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.067 local terms energy: -137.530186 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -443.727294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727294 (E_RNA) where: Base-Base interactions energy: -308.856 where: short stacking energy: -138.235 Base-Backbone interact. energy: -1.005 local terms energy: -133.865465 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.898 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -439.265137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.265137 (E_RNA) where: Base-Base interactions energy: -303.718 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.005 local terms energy: -135.541516 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -415.340642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.340642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340642 (E_RNA) where: Base-Base interactions energy: -276.607 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.244 local terms energy: -138.489202 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.963 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -387.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.270351 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.120 local terms energy: -128.873572 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -31.288 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -309.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.892352 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.079 local terms energy: -121.693033 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -341.409448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409448 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.059 local terms energy: -119.632450 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -247.437002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.437002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.437002 (E_RNA) where: Base-Base interactions energy: -146.995 where: short stacking energy: -77.021 Base-Backbone interact. energy: -1.099 local terms energy: -99.343060 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -129.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.084743 (E_RNA) where: Base-Base interactions energy: -52.393 where: short stacking energy: -43.641 Base-Backbone interact. energy: 2.656 local terms energy: -79.347906 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -129.944615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.944615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.944615 (E_RNA) where: Base-Base interactions energy: -51.251 where: short stacking energy: -47.958 Base-Backbone interact. energy: 0.275 local terms energy: -78.969424 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -10.777 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -465.444468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.444468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.444468 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.110 local terms energy: -143.733721 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -434.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.714189 (E_RNA) where: Base-Base interactions energy: -294.504 where: short stacking energy: -129.406 Base-Backbone interact. energy: 0.116 local terms energy: -140.325831 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -431.704400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.704400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.704400 (E_RNA) where: Base-Base interactions energy: -286.469 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.018 local terms energy: -145.216983 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -424.526760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526760 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.606 local terms energy: -135.694988 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -418.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.826468 (E_RNA) where: Base-Base interactions energy: -299.390 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.171 local terms energy: -119.265687 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -316.283224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283224 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.744 local terms energy: -103.826846 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -291.549376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.549376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.549376 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.272 local terms energy: -113.689162 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -195.548676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.548676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.548676 (E_RNA) where: Base-Base interactions energy: -101.393 where: short stacking energy: -50.802 Base-Backbone interact. energy: -1.457 local terms energy: -92.697947 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -130.230793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.230793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.230793 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.559 local terms energy: -82.710224 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -122.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.624230 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -40.118 Base-Backbone interact. energy: 1.417 local terms energy: -81.510045 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -459.186118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.186118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.186118 (E_RNA) where: Base-Base interactions energy: -304.806 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.041 local terms energy: -154.339121 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -447.686848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.686848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.686848 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.044 local terms energy: -133.548106 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -42.990 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -445.932814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.932814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.932814 (E_RNA) where: Base-Base interactions energy: -290.366 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.033 local terms energy: -155.534245 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -417.435680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.435680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.435680 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.014 local terms energy: -143.410235 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.907 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -423.164797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.164797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.164797 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.262 local terms energy: -134.737524 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -347.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.897918 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.115 local terms energy: -103.271600 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -29.682 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -289.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.330487 (E_RNA) where: Base-Base interactions energy: -181.396 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.359 local terms energy: -107.575378 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -17.003 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -246.399889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.399889 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.123 local terms energy: -98.521469 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -15.469 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -133.096641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.096641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.096641 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.276 local terms energy: -90.158778 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.467481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.467481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.467481 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -37.227 Base-Backbone interact. energy: 1.433 local terms energy: -80.631543 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -5.370 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -465.933948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.933948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933948 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.018 local terms energy: -143.076214 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -456.034259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.034259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034259 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -135.031 Base-Backbone interact. energy: 0.380 local terms energy: -147.140940 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -43.674 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -450.248778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248778 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.611 local terms energy: -145.672908 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -401.871909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.871909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.871909 (E_RNA) where: Base-Base interactions energy: -270.034 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.198 local terms energy: -131.640667 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -410.370024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.370024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.370024 (E_RNA) where: Base-Base interactions energy: -280.755 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.150 local terms energy: -129.465159 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -362.973395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.973395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.973395 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.120 local terms energy: -118.320195 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -334.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546736 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.779 local terms energy: -107.417689 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -239.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.275501 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -84.722 Base-Backbone interact. energy: -1.108 local terms energy: -88.775533 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -14.170 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -135.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.252106 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.086 local terms energy: -87.692918 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -118.375458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.375458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.375458 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -39.570 Base-Backbone interact. energy: -1.009 local terms energy: -67.971300 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.195 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -459.537635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.537635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.537635 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -140.400 Base-Backbone interact. energy: -1.104 local terms energy: -146.238613 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -43.086 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -460.149475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.149475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.149475 (E_RNA) where: Base-Base interactions energy: -323.572 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.405 local terms energy: -136.172551 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -41.030 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -437.572848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572848 (E_RNA) where: Base-Base interactions energy: -298.891 where: short stacking energy: -120.621 Base-Backbone interact. energy: -1.112 local terms energy: -137.569916 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -402.137767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.137767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.137767 (E_RNA) where: Base-Base interactions energy: -264.126 where: short stacking energy: -127.387 Base-Backbone interact. energy: -0.027 local terms energy: -137.984180 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -37.394 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -344.310804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.310804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.310804 (E_RNA) where: Base-Base interactions energy: -231.524 where: short stacking energy: -92.463 Base-Backbone interact. energy: -1.464 local terms energy: -111.322452 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.058 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -391.564795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.564795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.564795 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.396 local terms energy: -126.493728 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -332.246714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.246714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.246714 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -90.415 Base-Backbone interact. energy: 1.785 local terms energy: -115.891333 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -141.507021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.507021 (E_RNA) where: Base-Base interactions energy: -74.355 where: short stacking energy: -50.601 Base-Backbone interact. energy: 1.062 local terms energy: -68.214543 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -174.500767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.500767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.500767 (E_RNA) where: Base-Base interactions energy: -83.292 where: short stacking energy: -56.147 Base-Backbone interact. energy: -1.393 local terms energy: -89.816045 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -138.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.685185 (E_RNA) where: Base-Base interactions energy: -73.384 where: short stacking energy: -47.767 Base-Backbone interact. energy: 0.875 local terms energy: -66.176036 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: 1.148 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -445.048015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.048015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.048015 (E_RNA) where: Base-Base interactions energy: -300.773 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.536 local terms energy: -143.738501 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.112 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -461.229361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.229361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229361 (E_RNA) where: Base-Base interactions energy: -318.582 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.458 local terms energy: -142.189405 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.596 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -429.084435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.084435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.084435 (E_RNA) where: Base-Base interactions energy: -289.763 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.842 local terms energy: -138.479788 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -385.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.645112 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.377 local terms energy: -124.590678 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -25.010 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: 203 Temperature: 1.100000 Total energy: -371.542156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542156 (E_RNA) where: Base-Base interactions energy: -246.122 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.348 local terms energy: -125.072143 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -380.201297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.201297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.201297 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -112.168 Base-Backbone interact. energy: 0.069 local terms energy: -119.599753 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.442 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: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -325.749829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749829 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.193 local terms energy: -112.318925 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -142.119438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.119438 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.584 local terms energy: -76.322033 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -127.416652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.416652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.416652 (E_RNA) where: Base-Base interactions energy: -39.731 where: short stacking energy: -33.112 Base-Backbone interact. energy: 0.062 local terms energy: -87.746912 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -146.388882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.388882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.388882 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.240 local terms energy: -95.185566 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -7.352 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: 204 Temperature: 0.900000 Total energy: -476.969853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.969853 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.806 local terms energy: -155.279879 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -44.960 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -428.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.310488 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.092 local terms energy: -135.417002 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -411.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.180958 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.044 local terms energy: -127.921241 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -395.165156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.165156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165156 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -106.292 Base-Backbone interact. energy: 0.282 local terms energy: -118.115162 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -378.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658612 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.001 local terms energy: -135.264972 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.091 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: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -359.009161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.009161 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.430 local terms energy: -125.023602 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -303.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887966 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.009 local terms energy: -111.344405 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -148.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.609479 (E_RNA) where: Base-Base interactions energy: -59.423 where: short stacking energy: -50.612 Base-Backbone interact. energy: 0.693 local terms energy: -89.879617 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -154.448738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.448738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.448738 (E_RNA) where: Base-Base interactions energy: -59.272 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.239 local terms energy: -94.937568 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -143.890438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.890438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.890438 (E_RNA) where: Base-Base interactions energy: -61.602 where: short stacking energy: -38.838 Base-Backbone interact. energy: 0.799 local terms energy: -83.087279 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.939 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -459.270934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.270934 (E_RNA) where: Base-Base interactions energy: -312.193 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.216 local terms energy: -146.861939 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -42.582 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -445.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.693714 (E_RNA) where: Base-Base interactions energy: -297.693 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.702 local terms energy: -147.298960 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -41.857 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -420.131348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.131348 (E_RNA) where: Base-Base interactions energy: -281.058 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.033 local terms energy: -139.040150 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -40.724 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -386.226917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.226917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226917 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -107.032 Base-Backbone interact. energy: -0.566 local terms energy: -130.587381 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -35.311 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -349.018044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.018044 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -101.345 Base-Backbone interact. energy: 1.815 local terms energy: -123.368970 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -374.848473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.848473 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.115 local terms energy: -128.309614 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -266.907819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.907819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.907819 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -66.545 Base-Backbone interact. energy: -0.760 local terms energy: -105.587708 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -138.952211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.952211 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -35.729 Base-Backbone interact. energy: 0.770 local terms energy: -84.632288 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: 4.642 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: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -131.273055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273055 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -42.814 Base-Backbone interact. energy: 0.425 local terms energy: -88.884582 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -134.351376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.351376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351376 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -36.853 Base-Backbone interact. energy: 0.180 local terms energy: -90.625520 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -462.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775321 (E_RNA) where: Base-Base interactions energy: -325.343 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.334 local terms energy: -137.098800 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -15.632 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -450.964518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.964518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.964518 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.812 local terms energy: -144.437915 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -405.773567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773567 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.544 local terms energy: -139.381951 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.006 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -401.958670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.958670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.958670 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -112.388 Base-Backbone interact. energy: 0.365 local terms energy: -137.747612 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -399.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.435230 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -112.112 Base-Backbone interact. energy: 0.895 local terms energy: -128.368930 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -369.751009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751009 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.035 local terms energy: -122.465835 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -290.814603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814603 (E_RNA) where: Base-Base interactions energy: -181.549 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.445 local terms energy: -108.820578 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -157.421194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.421194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.421194 (E_RNA) where: Base-Base interactions energy: -95.708 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.457 local terms energy: -61.255869 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -13.483 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -127.102974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.102974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.102974 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -42.312 Base-Backbone interact. energy: 0.927 local terms energy: -83.192777 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -122.386722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386722 (E_RNA) where: Base-Base interactions energy: -37.521 where: short stacking energy: -32.589 Base-Backbone interact. energy: -0.222 local terms energy: -84.644478 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -467.629079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.629079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.629079 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.061 local terms energy: -140.875200 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -465.966749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966749 (E_RNA) where: Base-Base interactions energy: -331.037 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.289 local terms energy: -134.640384 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -44.295 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -406.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.341064 (E_RNA) where: Base-Base interactions energy: -266.945 where: short stacking energy: -126.540 Base-Backbone interact. energy: 0.225 local terms energy: -139.621715 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -404.192208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.192208 (E_RNA) where: Base-Base interactions energy: -273.157 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.157 local terms energy: -130.877684 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.212 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -380.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405967 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.388 local terms energy: -124.391190 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -361.092227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.092227 (E_RNA) where: Base-Base interactions energy: -245.979 where: short stacking energy: -94.342 Base-Backbone interact. energy: 0.099 local terms energy: -115.212744 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -281.739143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.739143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.739143 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -88.359 Base-Backbone interact. energy: 1.155 local terms energy: -106.501843 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -20.963 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -144.507092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.507092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.507092 (E_RNA) where: Base-Base interactions energy: -58.941 where: short stacking energy: -36.100 Base-Backbone interact. energy: -1.107 local terms energy: -84.459067 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: 3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -154.762887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.762887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.762887 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -58.931 Base-Backbone interact. energy: 0.311 local terms energy: -87.024177 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -117.106184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.106184 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.284 local terms energy: -72.953523 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -465.928353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928353 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.853 local terms energy: -140.519130 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -44.016 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -451.863845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.863845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863845 (E_RNA) where: Base-Base interactions energy: -309.960 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.170 local terms energy: -141.733738 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -44.153 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -403.868838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.868838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.868838 (E_RNA) where: Base-Base interactions energy: -269.703 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.559 local terms energy: -132.606887 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -407.556164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.556164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.556164 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -123.948 Base-Backbone interact. energy: 2.559 local terms energy: -135.266265 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -35.785 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -391.766189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.766189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.766189 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.591 local terms energy: -121.646672 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -336.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.360760 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -87.406 Base-Backbone interact. energy: -0.936 local terms energy: -106.370326 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -293.623707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.623707 (E_RNA) where: Base-Base interactions energy: -186.989 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.366 local terms energy: -106.269471 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -137.914929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.914929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.914929 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -47.199 Base-Backbone interact. energy: 0.635 local terms energy: -85.746819 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -124.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.563494 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -33.637 Base-Backbone interact. energy: -1.871 local terms energy: -70.799826 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: 8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -129.444247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.444247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.444247 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.391 local terms energy: -84.979212 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -3.861 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -458.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.702314 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.892 local terms energy: -138.705501 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -44.326 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -425.175989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.175989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.175989 (E_RNA) where: Base-Base interactions energy: -285.480 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.252 local terms energy: -139.443362 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -426.857799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.857799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.857799 (E_RNA) where: Base-Base interactions energy: -294.567 where: short stacking energy: -118.605 Base-Backbone interact. energy: 1.211 local terms energy: -133.501358 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -36.749 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -394.880179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880179 (E_RNA) where: Base-Base interactions energy: -253.962 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.414 local terms energy: -140.503739 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -36.886 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -375.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315285 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -107.542 Base-Backbone interact. energy: 1.339 local terms energy: -121.581929 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -14.526 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -340.596850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.596850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.596850 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -88.155 Base-Backbone interact. energy: -1.009 local terms energy: -113.375154 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -306.173671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.173671 (E_RNA) where: Base-Base interactions energy: -194.033 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.373 local terms energy: -111.767223 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -31.104 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: 209 Temperature: 1.250000 Total energy: -135.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.063481 (E_RNA) where: Base-Base interactions energy: -55.559 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.139 local terms energy: -79.365828 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -134.818233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.818233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.818233 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.236 local terms energy: -85.049167 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -120.235819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.235819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.235819 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.627 local terms energy: -69.862041 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -467.046625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.046625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.046625 (E_RNA) where: Base-Base interactions energy: -314.463 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.723 local terms energy: -151.860282 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -45.358 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -446.817946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.817946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817946 (E_RNA) where: Base-Base interactions energy: -300.384 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.718 local terms energy: -145.715598 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -447.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.363770 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -137.642 Base-Backbone interact. energy: 0.353 local terms energy: -134.771854 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -40.929 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -411.325342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.325342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.325342 (E_RNA) where: Base-Base interactions energy: -272.833 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.228 local terms energy: -138.264141 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.497 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -348.620827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620827 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -95.485 Base-Backbone interact. energy: 0.129 local terms energy: -113.599484 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -23.818 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -362.750149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750149 (E_RNA) where: Base-Base interactions energy: -233.082 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.125 local terms energy: -129.544048 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -309.275247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.275247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.275247 (E_RNA) where: Base-Base interactions energy: -206.219 where: short stacking energy: -84.516 Base-Backbone interact. energy: -1.093 local terms energy: -101.963474 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -149.570753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.570753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.570753 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -50.331 Base-Backbone interact. energy: 0.148 local terms energy: -92.331990 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -138.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325244 (E_RNA) where: Base-Base interactions energy: -59.816 where: short stacking energy: -52.769 Base-Backbone interact. energy: 0.826 local terms energy: -79.334838 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -117.374932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.374932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.374932 (E_RNA) where: Base-Base interactions energy: -34.304 where: short stacking energy: -34.304 Base-Backbone interact. energy: -0.232 local terms energy: -82.838409 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -6.253 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -462.253032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.253032 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.439 local terms energy: -151.274946 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.408 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -444.879369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.879369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.879369 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.328 local terms energy: -147.494892 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -428.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.115821 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.217 local terms energy: -137.004367 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -416.568032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.568032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.568032 (E_RNA) where: Base-Base interactions energy: -279.791 where: short stacking energy: -122.956 Base-Backbone interact. energy: 0.087 local terms energy: -136.863781 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -354.527937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527937 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.626 local terms energy: -123.830390 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -344.246821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.246821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246821 (E_RNA) where: Base-Base interactions energy: -227.285 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.615 local terms energy: -116.346949 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -286.743763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.743763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743763 (E_RNA) where: Base-Base interactions energy: -183.689 where: short stacking energy: -84.963 Base-Backbone interact. energy: -0.053 local terms energy: -103.001678 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -171.688985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.688985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.688985 (E_RNA) where: Base-Base interactions energy: -76.079 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.372 local terms energy: -95.238015 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -160.755131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.755131 (E_RNA) where: Base-Base interactions energy: -77.939 where: short stacking energy: -39.100 Base-Backbone interact. energy: -0.623 local terms energy: -82.193167 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -130.623818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.623818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.623818 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.224 local terms energy: -70.912416 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -451.621971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.621971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.621971 (E_RNA) where: Base-Base interactions energy: -314.772 where: short stacking energy: -125.843 Base-Backbone interact. energy: 2.798 local terms energy: -139.648756 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -452.038117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.038117 (E_RNA) where: Base-Base interactions energy: -308.539 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.457 local terms energy: -143.041934 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -44.550 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -439.886298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.886298 (E_RNA) where: Base-Base interactions energy: -291.564 where: short stacking energy: -130.820 Base-Backbone interact. energy: 0.466 local terms energy: -148.788264 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.082 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -427.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.449961 (E_RNA) where: Base-Base interactions energy: -289.141 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.131 local terms energy: -138.178163 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -40.466 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -387.912345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.912345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.912345 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.425 local terms energy: -116.951617 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -349.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683801 (E_RNA) where: Base-Base interactions energy: -242.502 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.422 local terms energy: -106.760238 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -25.629 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -300.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498423 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.676 local terms energy: -105.199308 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.837 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -157.418960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.418960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.418960 (E_RNA) where: Base-Base interactions energy: -74.525 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.257 local terms energy: -82.636920 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -132.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.090588 (E_RNA) where: Base-Base interactions energy: -51.924 where: short stacking energy: -47.030 Base-Backbone interact. energy: 3.020 local terms energy: -83.186294 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -4.087 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -148.999871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.999871 (E_RNA) where: Base-Base interactions energy: -76.114 where: short stacking energy: -37.852 Base-Backbone interact. energy: -1.530 local terms energy: -71.355638 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: 7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -458.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.909916 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -129.877 Base-Backbone interact. energy: 0.825 local terms energy: -150.689650 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -43.954 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -430.710195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.710195 (E_RNA) where: Base-Base interactions energy: -294.567 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.877 local terms energy: -135.266411 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -22.667 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -451.479148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.479148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479148 (E_RNA) where: Base-Base interactions energy: -312.276 where: short stacking energy: -135.749 Base-Backbone interact. energy: 0.119 local terms energy: -139.322084 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -412.137455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.137455 (E_RNA) where: Base-Base interactions energy: -270.332 where: short stacking energy: -123.728 Base-Backbone interact. energy: 0.471 local terms energy: -142.275930 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -371.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.682055 (E_RNA) where: Base-Base interactions energy: -237.342 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.021 local terms energy: -134.319070 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -344.428673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.428673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.428673 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.106 local terms energy: -117.026375 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -305.167089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.167089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.167089 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.790 local terms energy: -109.269705 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -22.808 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: 213 Temperature: 1.250000 Total energy: -141.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.788890 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.628 local terms energy: -86.752101 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -4.957 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -126.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.887199 (E_RNA) where: Base-Base interactions energy: -43.471 where: short stacking energy: -42.657 Base-Backbone interact. energy: -0.301 local terms energy: -83.115463 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -119.971287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.971287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.971287 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -31.913 Base-Backbone interact. energy: -0.482 local terms energy: -74.666638 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -464.290569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290569 (E_RNA) where: Base-Base interactions energy: -312.229 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.610 local terms energy: -151.450976 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -41.652 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -418.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.373378 (E_RNA) where: Base-Base interactions energy: -286.852 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.133 local terms energy: -131.388400 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.077 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -413.680800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.680800 (E_RNA) where: Base-Base interactions energy: -271.763 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.502 local terms energy: -141.416284 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -434.411962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.411962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.411962 (E_RNA) where: Base-Base interactions energy: -301.525 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.614 local terms energy: -132.272567 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -352.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.381726 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.114 local terms energy: -123.422383 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -378.362722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.362722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362722 (E_RNA) where: Base-Base interactions energy: -247.266 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.301 local terms energy: -130.795848 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.609 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -291.960873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.960873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.960873 (E_RNA) where: Base-Base interactions energy: -183.161 where: short stacking energy: -89.793 Base-Backbone interact. energy: 2.913 local terms energy: -111.713086 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -153.948537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.948537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.948537 (E_RNA) where: Base-Base interactions energy: -63.248 where: short stacking energy: -54.819 Base-Backbone interact. energy: 1.563 local terms energy: -92.263975 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -151.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.890873 (E_RNA) where: Base-Base interactions energy: -82.263 where: short stacking energy: -43.270 Base-Backbone interact. energy: 0.199 local terms energy: -69.826218 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -4.909 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -123.107821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.107821 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -42.386 Base-Backbone interact. energy: 0.260 local terms energy: -78.427080 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -8.193 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: 215 Temperature: 0.900000 Total energy: -468.552853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.552853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.552853 (E_RNA) where: Base-Base interactions energy: -325.337 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.028 local terms energy: -143.187738 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -416.434273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434273 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.289 local terms energy: -142.155517 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -428.050942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.050942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.050942 (E_RNA) where: Base-Base interactions energy: -288.015 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.386 local terms energy: -139.650103 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -40.945 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -408.838988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.838988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.838988 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.028 local terms energy: -137.222822 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -15.483 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -364.434802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434802 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -103.861 Base-Backbone interact. energy: 1.620 local terms energy: -122.899854 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -372.506729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.506729 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.109 local terms energy: -135.118227 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.919 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -302.712355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.712355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.712355 (E_RNA) where: Base-Base interactions energy: -202.641 where: short stacking energy: -102.650 Base-Backbone interact. energy: 0.162 local terms energy: -100.232708 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -21.409 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -168.814225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.814225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.814225 (E_RNA) where: Base-Base interactions energy: -81.355 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.274 local terms energy: -87.185029 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -143.648464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.648464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648464 (E_RNA) where: Base-Base interactions energy: -64.344 where: short stacking energy: -55.347 Base-Backbone interact. energy: -1.026 local terms energy: -78.278601 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -149.887012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.887012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.887012 (E_RNA) where: Base-Base interactions energy: -63.546 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.290 local terms energy: -86.051306 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -455.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.778496 (E_RNA) where: Base-Base interactions energy: -315.086 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.846 local terms energy: -139.846240 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.772 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -440.264365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.264365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264365 (E_RNA) where: Base-Base interactions energy: -299.452 where: short stacking energy: -133.683 Base-Backbone interact. energy: 0.561 local terms energy: -141.373170 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -423.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.944387 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.044 local terms energy: -144.829474 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -39.929 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -394.585970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.585970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.585970 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.350 local terms energy: -125.532111 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -397.673432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673432 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -118.327 Base-Backbone interact. energy: 0.629 local terms energy: -134.339091 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -35.767 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -352.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.246044 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.397 local terms energy: -127.210745 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.914 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -300.376299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376299 (E_RNA) where: Base-Base interactions energy: -195.362 where: short stacking energy: -82.864 Base-Backbone interact. energy: 0.906 local terms energy: -105.920422 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -13.986 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -147.409034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.409034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.409034 (E_RNA) where: Base-Base interactions energy: -70.484 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.373 local terms energy: -76.552678 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -138.224112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.224112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.224112 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.245 local terms energy: -75.396836 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -134.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.384026 (E_RNA) where: Base-Base interactions energy: -62.107 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.190 local terms energy: -72.087640 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -463.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.661990 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.007 local terms energy: -144.377365 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -43.317 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -446.805836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.805836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.805836 (E_RNA) where: Base-Base interactions energy: -308.297 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.087 local terms energy: -138.421635 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -434.881551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.881551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.881551 (E_RNA) where: Base-Base interactions energy: -295.329 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.632 local terms energy: -138.920965 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -430.443463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.443463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.443463 (E_RNA) where: Base-Base interactions energy: -290.904 where: short stacking energy: -127.456 Base-Backbone interact. energy: -0.324 local terms energy: -139.214720 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -390.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434180 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.717 local terms energy: -128.680771 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.448 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: 217 Temperature: 1.150000 Total energy: -338.195290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195290 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -90.911 Base-Backbone interact. energy: 0.695 local terms energy: -111.294512 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.300 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -281.233592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.233592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.233592 (E_RNA) where: Base-Base interactions energy: -173.659 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.063 local terms energy: -107.511641 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.732 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -138.801737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.801737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.801737 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -47.303 Base-Backbone interact. energy: 0.278 local terms energy: -80.870448 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -140.144381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.144381 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.363 local terms energy: -71.631819 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.530169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.530169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.530169 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -44.589 Base-Backbone interact. energy: 0.896 local terms energy: -89.553320 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -1.660 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -472.472762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.472762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.472762 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -141.760 Base-Backbone interact. energy: 0.044 local terms energy: -151.084454 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -41.888 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -434.174100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.174100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.174100 (E_RNA) where: Base-Base interactions energy: -289.086 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.852 local terms energy: -144.236138 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.308 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -434.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.720201 (E_RNA) where: Base-Base interactions energy: -300.874 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.026 local terms energy: -133.821058 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -430.895618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.895618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895618 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -131.206 Base-Backbone interact. energy: -0.839 local terms energy: -137.793037 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -396.067223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.067223 (E_RNA) where: Base-Base interactions energy: -282.963 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.449 local terms energy: -112.655076 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -337.916472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.916472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.916472 (E_RNA) where: Base-Base interactions energy: -228.704 where: short stacking energy: -87.620 Base-Backbone interact. energy: -1.280 local terms energy: -107.932634 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.713 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -288.867286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.867286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.867286 (E_RNA) where: Base-Base interactions energy: -186.775 where: short stacking energy: -91.319 Base-Backbone interact. energy: 0.684 local terms energy: -102.776302 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -26.233 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: 218 Temperature: 1.250000 Total energy: -150.329311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329311 (E_RNA) where: Base-Base interactions energy: -63.315 where: short stacking energy: -48.950 Base-Backbone interact. energy: 1.444 local terms energy: -88.458203 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.248 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -132.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345838 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.431 local terms energy: -74.489609 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -13.599 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -147.161663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.161663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.161663 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.165 local terms energy: -93.384964 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -478.538858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.538858 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.096 local terms energy: -144.286893 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -438.662636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.662636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.662636 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.089 local terms energy: -136.380757 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -423.424583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.424583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.424583 (E_RNA) where: Base-Base interactions energy: -281.548 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.609 local terms energy: -141.267628 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -41.635 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -419.445432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.445432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.445432 (E_RNA) where: Base-Base interactions energy: -290.791 where: short stacking energy: -119.494 Base-Backbone interact. energy: -1.289 local terms energy: -127.364826 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -386.952877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.952877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.952877 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.097 local terms energy: -123.369496 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -336.173995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173995 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -97.909 Base-Backbone interact. energy: -0.223 local terms energy: -111.024478 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.462 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -307.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408156 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.490 local terms energy: -117.304877 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -146.799343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.799343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.799343 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -43.758 Base-Backbone interact. energy: 1.306 local terms energy: -90.463686 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -129.070752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070752 (E_RNA) where: Base-Base interactions energy: -51.667 where: short stacking energy: -32.620 Base-Backbone interact. energy: 4.384 local terms energy: -81.787108 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -131.208708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.208708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.208708 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.113 local terms energy: -87.180476 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -477.154520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.154520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.154520 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.282 local terms energy: -148.900515 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -430.696202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.696202 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -129.189 Base-Backbone interact. energy: 0.854 local terms energy: -138.724806 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -430.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.690892 (E_RNA) where: Base-Base interactions energy: -291.484 where: short stacking energy: -122.759 Base-Backbone interact. energy: -1.572 local terms energy: -137.634944 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -432.872398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.872398 (E_RNA) where: Base-Base interactions energy: -287.778 where: short stacking energy: -128.990 Base-Backbone interact. energy: -1.430 local terms energy: -143.664471 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -400.584513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.584513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584513 (E_RNA) where: Base-Base interactions energy: -279.348 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.642 local terms energy: -120.594044 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -35.263 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -347.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.693414 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.781 local terms energy: -121.186502 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -290.027582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.027582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.027582 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -75.440 Base-Backbone interact. energy: 1.026 local terms energy: -120.276929 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -137.500386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.500386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.500386 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -38.544 Base-Backbone interact. energy: -0.590 local terms energy: -93.428201 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -144.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.402017 (E_RNA) where: Base-Base interactions energy: -60.648 where: short stacking energy: -52.491 Base-Backbone interact. energy: 2.752 local terms energy: -86.506616 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -124.032144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.032144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.032144 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -45.699 Base-Backbone interact. energy: 0.542 local terms energy: -75.345141 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 8.393 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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -471.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887067 (E_RNA) where: Base-Base interactions energy: -332.584 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.591 local terms energy: -138.712454 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -440.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446503 (E_RNA) where: Base-Base interactions energy: -302.357 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.185 local terms energy: -137.903673 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -440.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.384380 (E_RNA) where: Base-Base interactions energy: -297.202 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.154 local terms energy: -143.028009 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.883 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -405.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.455980 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.004 local terms energy: -121.871556 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -32.686 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: 221 Temperature: 1.100000 Total energy: -387.211524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211524 (E_RNA) where: Base-Base interactions energy: -264.102 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.563 local terms energy: -122.546246 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -340.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.640855 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -92.699 Base-Backbone interact. energy: 0.377 local terms energy: -108.746444 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -278.524448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.524448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.524448 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.142 local terms energy: -105.269271 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -142.455582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.455582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.455582 (E_RNA) where: Base-Base interactions energy: -44.633 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.102 local terms energy: -97.720514 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -140.517064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.517064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.517064 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -46.882 Base-Backbone interact. energy: 0.262 local terms energy: -82.742369 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -129.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.128492 (E_RNA) where: Base-Base interactions energy: -50.490 where: short stacking energy: -38.907 Base-Backbone interact. energy: 0.144 local terms energy: -78.782755 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -451.550552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.550552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.550552 (E_RNA) where: Base-Base interactions energy: -300.224 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.264 local terms energy: -151.062958 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -20.349 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -451.537192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.537192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.537192 (E_RNA) where: Base-Base interactions energy: -304.993 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.364 local terms energy: -146.179996 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -422.186019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.186019 (E_RNA) where: Base-Base interactions energy: -281.383 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.609 local terms energy: -140.194361 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -391.002516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002516 (E_RNA) where: Base-Base interactions energy: -257.978 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.011 local terms energy: -133.013550 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.327 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -411.688953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.688953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.688953 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -115.473 Base-Backbone interact. energy: -1.101 local terms energy: -131.900889 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -335.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.184560 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -86.746 Base-Backbone interact. energy: -1.620 local terms energy: -114.845155 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -20.815 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -271.904022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.904022 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -82.008 Base-Backbone interact. energy: -2.555 local terms energy: -101.797752 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -166.699633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.699633 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -41.864 Base-Backbone interact. energy: -0.540 local terms energy: -94.261553 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.928 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -143.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.101805 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -41.668 Base-Backbone interact. energy: 1.887 local terms energy: -85.066809 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.107 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -132.857478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.857478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.857478 (E_RNA) where: Base-Base interactions energy: -40.152 where: short stacking energy: -37.138 Base-Backbone interact. energy: 0.602 local terms energy: -93.308080 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -442.446180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.446180 (E_RNA) where: Base-Base interactions energy: -297.927 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.778 local terms energy: -143.740659 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -427.822962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.822962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.822962 (E_RNA) where: Base-Base interactions energy: -288.197 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.099 local terms energy: -139.526228 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -429.295663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.295663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.295663 (E_RNA) where: Base-Base interactions energy: -292.321 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.170 local terms energy: -136.805057 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -427.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.371762 (E_RNA) where: Base-Base interactions energy: -290.311 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.062 local terms energy: -136.999600 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -382.831217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.831217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.831217 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.074 local terms energy: -130.116992 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.366 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -308.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.189503 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.464 local terms energy: -110.762986 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.252 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -330.475568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.475568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.475568 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -91.435 Base-Backbone interact. energy: -1.069 local terms energy: -116.507235 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -141.155820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.155820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.155820 (E_RNA) where: Base-Base interactions energy: -61.835 where: short stacking energy: -54.160 Base-Backbone interact. energy: -0.487 local terms energy: -78.833468 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -136.304726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.304726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.304726 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.477 local terms energy: -84.570254 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.741 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -146.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.762043 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.753 local terms energy: -80.714079 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -449.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048673 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -133.481 Base-Backbone interact. energy: -1.364 local terms energy: -149.073996 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -412.553633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.553633 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.028 local terms energy: -145.844028 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.389 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -425.328055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.328055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.328055 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.011 local terms energy: -133.559794 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -421.864391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.864391 (E_RNA) where: Base-Base interactions energy: -287.789 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.005 local terms energy: -134.069745 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -366.180642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.180642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180642 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.231 local terms energy: -123.803270 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -299.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395759 (E_RNA) where: Base-Base interactions energy: -185.512 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.117 local terms energy: -113.767128 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -318.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995632 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -93.104 Base-Backbone interact. energy: -1.045 local terms energy: -111.721392 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -24.404 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -161.263508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.263508 (E_RNA) where: Base-Base interactions energy: -72.916 where: short stacking energy: -58.594 Base-Backbone interact. energy: 1.170 local terms energy: -89.517127 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -7.835 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -155.331466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.331466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.331466 (E_RNA) where: Base-Base interactions energy: -61.334 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.423 local terms energy: -93.573705 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -124.821166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.821166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.821166 (E_RNA) where: Base-Base interactions energy: -55.933 where: short stacking energy: -50.719 Base-Backbone interact. energy: -0.383 local terms energy: -68.505325 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -448.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.244509 (E_RNA) where: Base-Base interactions energy: -308.617 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.393 local terms energy: -139.233552 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.217 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -452.356888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356888 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -127.756 Base-Backbone interact. energy: -1.079 local terms energy: -149.379212 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -411.197061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.197061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.197061 (E_RNA) where: Base-Base interactions energy: -281.339 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.486 local terms energy: -129.372267 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -420.768097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768097 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.084 local terms energy: -137.073513 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -385.258224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.258224 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.519 local terms energy: -129.284688 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -348.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.469871 (E_RNA) where: Base-Base interactions energy: -232.177 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.675 local terms energy: -115.618216 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -27.145 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -320.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.145880 (E_RNA) where: Base-Base interactions energy: -201.781 where: short stacking energy: -89.464 Base-Backbone interact. energy: 0.354 local terms energy: -118.718214 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -26.707 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -156.179240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.179240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.179240 (E_RNA) where: Base-Base interactions energy: -74.348 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.592 local terms energy: -81.239309 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -8.015 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -156.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.184476 (E_RNA) where: Base-Base interactions energy: -81.110 where: short stacking energy: -45.560 Base-Backbone interact. energy: -1.360 local terms energy: -73.714801 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -14.854 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -143.693272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.693272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693272 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.095 local terms energy: -90.279774 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -454.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.795475 (E_RNA) where: Base-Base interactions energy: -316.587 where: short stacking energy: -135.483 Base-Backbone interact. energy: 0.290 local terms energy: -138.498767 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -468.457822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457822 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.184 local terms energy: -147.841307 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -437.033215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.033215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.033215 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.011 local terms energy: -143.187148 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -404.148458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.148458 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.768 local terms energy: -140.169553 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.669 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -383.285491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.285491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.285491 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -107.412 Base-Backbone interact. energy: 1.567 local terms energy: -136.474157 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -381.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.034084 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.010 local terms energy: -125.087010 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -34.627 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -289.833673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.833673 (E_RNA) where: Base-Base interactions energy: -182.853 where: short stacking energy: -74.840 Base-Backbone interact. energy: 0.187 local terms energy: -107.167617 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -164.430225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.430225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.430225 (E_RNA) where: Base-Base interactions energy: -72.321 where: short stacking energy: -46.199 Base-Backbone interact. energy: -0.262 local terms energy: -91.847189 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -133.997418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.997418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.997418 (E_RNA) where: Base-Base interactions energy: -47.480 where: short stacking energy: -36.148 Base-Backbone interact. energy: 1.709 local terms energy: -88.226991 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -130.300591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.300591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.300591 (E_RNA) where: Base-Base interactions energy: -45.300 where: short stacking energy: -45.300 Base-Backbone interact. energy: -0.698 local terms energy: -84.303010 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -15.756 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -463.969347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.969347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.969347 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.380 local terms energy: -135.083651 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -458.045248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.045248 (E_RNA) where: Base-Base interactions energy: -315.577 where: short stacking energy: -138.073 Base-Backbone interact. energy: 0.998 local terms energy: -143.465696 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -45.169 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -439.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.077019 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.157 local terms energy: -148.075719 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -400.066533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.066533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.066533 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -123.736 Base-Backbone interact. energy: -1.589 local terms energy: -129.503043 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -359.919561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.919561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.919561 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.139 local terms energy: -118.082875 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -379.566607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566607 (E_RNA) where: Base-Base interactions energy: -251.014 where: short stacking energy: -115.448 Base-Backbone interact. energy: 0.522 local terms energy: -129.074416 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -37.989 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -306.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.946798 (E_RNA) where: Base-Base interactions energy: -184.396 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.446 local terms energy: -122.104897 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -148.747676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.747676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.747676 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -53.648 Base-Backbone interact. energy: 1.931 local terms energy: -96.157399 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -135.077668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.077668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.077668 (E_RNA) where: Base-Base interactions energy: -62.757 where: short stacking energy: -47.516 Base-Backbone interact. energy: 0.279 local terms energy: -72.598872 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -1.414 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -127.346265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.346265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.346265 (E_RNA) where: Base-Base interactions energy: -50.290 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.424 local terms energy: -76.631797 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -3.104 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -446.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556433 (E_RNA) where: Base-Base interactions energy: -297.735 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.134 local terms energy: -148.687187 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -458.899485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899485 (E_RNA) where: Base-Base interactions energy: -312.132 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.026 local terms energy: -146.741387 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.099 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -443.530775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.530775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.530775 (E_RNA) where: Base-Base interactions energy: -298.659 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.590 local terms energy: -144.282626 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -408.151456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.151456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.151456 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.066 local terms energy: -125.809311 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.354 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -376.569673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.569673 (E_RNA) where: Base-Base interactions energy: -248.844 where: short stacking energy: -119.400 Base-Backbone interact. energy: 0.903 local terms energy: -128.628322 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -340.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.716327 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.181 local terms energy: -108.781570 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -26.869 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -304.427526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.427526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.427526 (E_RNA) where: Base-Base interactions energy: -186.747 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.404 local terms energy: -117.276446 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -126.939443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.939443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.939443 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -41.002 Base-Backbone interact. energy: 0.444 local terms energy: -85.883487 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.660 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -124.198400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.198400 (E_RNA) where: Base-Base interactions energy: -46.929 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.092 local terms energy: -77.177598 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 1.778 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -113.797981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.797981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.797981 (E_RNA) where: Base-Base interactions energy: -39.790 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.269 local terms energy: -73.738911 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: 5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -469.149725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.149725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.149725 (E_RNA) where: Base-Base interactions energy: -317.751 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.001 local terms energy: -151.397207 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.679 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -462.781258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.781258 (E_RNA) where: Base-Base interactions energy: -315.964 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.492 local terms energy: -146.325475 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -454.267550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267550 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.113 local terms energy: -153.918893 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -398.645126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.645126 (E_RNA) where: Base-Base interactions energy: -277.659 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.043 local terms energy: -120.942693 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -35.029 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: 229 Temperature: 1.100000 Total energy: -407.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.445737 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.699 local terms energy: -132.255950 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -36.729 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -343.343689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343689 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -96.636 Base-Backbone interact. energy: 0.247 local terms energy: -109.034666 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -276.336582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336582 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.868 local terms energy: -102.757455 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -162.655878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.655878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.655878 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -40.081 Base-Backbone interact. energy: 3.099 local terms energy: -87.682908 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -0.957 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: 229 Temperature: 1.300000 Total energy: -132.588029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.588029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.588029 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.454 local terms energy: -78.836026 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -144.824850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.824850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.824850 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -35.850 Base-Backbone interact. energy: 2.044 local terms energy: -80.990515 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -455.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.734104 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.685 local terms energy: -140.658973 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.430 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -459.138468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.138468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.138468 (E_RNA) where: Base-Base interactions energy: -314.759 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.470 local terms energy: -143.909277 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -448.049250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.049250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.049250 (E_RNA) where: Base-Base interactions energy: -308.709 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.414 local terms energy: -138.926524 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -12.008 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -408.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.618447 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.621 local terms energy: -138.395647 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.338 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -424.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.615482 (E_RNA) where: Base-Base interactions energy: -288.403 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.556 local terms energy: -135.656575 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.886 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: 230 Temperature: 1.150000 Total energy: -352.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533111 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.289 local terms energy: -125.067539 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -32.727 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -290.752753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752753 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -77.748 Base-Backbone interact. energy: 1.050 local terms energy: -117.850643 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -156.252079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.252079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.252079 (E_RNA) where: Base-Base interactions energy: -58.563 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.420 local terms energy: -97.269232 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -2.816 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -131.155509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.155509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.155509 (E_RNA) where: Base-Base interactions energy: -51.531 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.296 local terms energy: -79.328757 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -115.338259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338259 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -36.888 Base-Backbone interact. energy: 0.730 local terms energy: -73.258193 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -466.217429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217429 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.119 local terms energy: -143.844279 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -15.144 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -456.123470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.123470 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.355 local terms energy: -146.223118 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -429.445667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.445667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.445667 (E_RNA) where: Base-Base interactions energy: -289.458 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.003 local terms energy: -139.984736 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -404.402484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.402484 (E_RNA) where: Base-Base interactions energy: -280.943 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.176 local terms energy: -123.282953 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -32.677 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -375.631886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.631886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.631886 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -102.588 Base-Backbone interact. energy: 0.276 local terms energy: -125.723324 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -348.676454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.676454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.676454 (E_RNA) where: Base-Base interactions energy: -227.420 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.021 local terms energy: -121.235649 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -300.573776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.573776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.573776 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.471 local terms energy: -118.806179 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -21.491 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -158.688344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.688344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.688344 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -52.925 Base-Backbone interact. energy: 3.092 local terms energy: -93.535812 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -131.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.269203 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -42.287 Base-Backbone interact. energy: 1.066 local terms energy: -85.354897 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -134.588673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.588673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.588673 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.248 local terms energy: -95.750620 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -460.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.905009 (E_RNA) where: Base-Base interactions energy: -310.011 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.003 local terms energy: -150.891137 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -455.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.925653 (E_RNA) where: Base-Base interactions energy: -309.731 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.762 local terms energy: -145.432707 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -418.825245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.825245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.825245 (E_RNA) where: Base-Base interactions energy: -273.966 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.014 local terms energy: -144.844691 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -402.451219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.451219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.451219 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -123.153 Base-Backbone interact. energy: -1.305 local terms energy: -129.873601 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -369.443337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443337 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.087 local terms energy: -124.956482 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -338.858304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858304 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.713 local terms energy: -118.545124 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -24.216 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -315.754436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.754436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.754436 (E_RNA) where: Base-Base interactions energy: -202.614 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.429 local terms energy: -112.711268 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -134.042845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.042845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.042845 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.055 local terms energy: -85.567587 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -146.295203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.295203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.295203 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.712 local terms energy: -92.373840 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.306 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -118.537818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.537818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.537818 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.809 local terms energy: -78.372302 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -456.556642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.556642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.556642 (E_RNA) where: Base-Base interactions energy: -317.545 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.012 local terms energy: -139.000168 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -45.130 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -456.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.519824 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.588 local terms energy: -149.358753 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.384 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -420.964271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.964271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.964271 (E_RNA) where: Base-Base interactions energy: -278.843 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.215 local terms energy: -141.906679 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -383.540182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.540182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.540182 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.225 local terms energy: -126.500647 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -403.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.371531 (E_RNA) where: Base-Base interactions energy: -277.916 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.579 local terms energy: -124.875607 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -300.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245446 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.465 local terms energy: -103.578146 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -21.825 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -325.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.539201 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.371 local terms energy: -114.296675 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -149.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.452871 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -58.513 Base-Backbone interact. energy: 1.291 local terms energy: -84.073777 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.901 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -135.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.288216 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -38.239 Base-Backbone interact. energy: 4.025 local terms energy: -88.918089 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -132.691533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.691533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.691533 (E_RNA) where: Base-Base interactions energy: -62.379 where: short stacking energy: -45.671 Base-Backbone interact. energy: 0.339 local terms energy: -70.651484 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -480.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463996 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.478 local terms energy: -145.551423 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -452.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795668 (E_RNA) where: Base-Base interactions energy: -314.644 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.004 local terms energy: -138.148311 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -43.331 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: 234 Temperature: 1.000000 Total energy: -455.266962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.266962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266962 (E_RNA) where: Base-Base interactions energy: -322.251 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.121 local terms energy: -132.894710 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -413.973672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.973672 (E_RNA) where: Base-Base interactions energy: -275.631 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.086 local terms energy: -138.256808 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -410.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.315095 (E_RNA) where: Base-Base interactions energy: -277.384 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.211 local terms energy: -132.719554 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.856 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -300.914123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914123 (E_RNA) where: Base-Base interactions energy: -189.805 where: short stacking energy: -101.742 Base-Backbone interact. energy: 1.055 local terms energy: -112.163796 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -322.565459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.565459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565459 (E_RNA) where: Base-Base interactions energy: -209.050 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.169 local terms energy: -113.346785 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -22.050 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -137.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.341330 (E_RNA) where: Base-Base interactions energy: -53.160 where: short stacking energy: -42.831 Base-Backbone interact. energy: 0.480 local terms energy: -84.661240 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -158.538563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.538563 (E_RNA) where: Base-Base interactions energy: -81.128 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.375 local terms energy: -77.035674 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -122.678289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.678289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.678289 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.427 local terms energy: -80.233608 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.423 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -472.244030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.244030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.244030 (E_RNA) where: Base-Base interactions energy: -320.014 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.730 local terms energy: -151.499979 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -460.003285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.003285 (E_RNA) where: Base-Base interactions energy: -308.739 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.071 local terms energy: -151.194064 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -462.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.098601 (E_RNA) where: Base-Base interactions energy: -314.575 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.100 local terms energy: -147.423313 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -396.364702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.364702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.364702 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.933 local terms energy: -127.426364 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -392.060236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.060236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060236 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -103.932 Base-Backbone interact. energy: 1.325 local terms energy: -133.219935 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -344.551258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.551258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.551258 (E_RNA) where: Base-Base interactions energy: -234.048 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.056 local terms energy: -110.447940 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -21.089 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -290.911293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.911293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.911293 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.405 local terms energy: -100.825142 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -157.079574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.079574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.079574 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -51.272 Base-Backbone interact. energy: 0.065 local terms energy: -71.381091 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -138.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.179230 (E_RNA) where: Base-Base interactions energy: -59.602 where: short stacking energy: -50.486 Base-Backbone interact. energy: 1.859 local terms energy: -80.436717 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -126.357402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.357402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.357402 (E_RNA) where: Base-Base interactions energy: -51.767 where: short stacking energy: -46.688 Base-Backbone interact. energy: 0.330 local terms energy: -74.920780 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -3.239 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -471.417073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.417073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.417073 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.354 local terms energy: -146.853251 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -442.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.594745 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.080 local terms energy: -148.813752 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -429.437892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.437892 (E_RNA) where: Base-Base interactions energy: -286.459 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.827 local terms energy: -142.151803 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.034 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -400.207140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.207140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.207140 (E_RNA) where: Base-Base interactions energy: -277.063 where: short stacking energy: -116.398 Base-Backbone interact. energy: 0.234 local terms energy: -123.377926 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.534 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -417.992319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.992319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992319 (E_RNA) where: Base-Base interactions energy: -281.861 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.471 local terms energy: -135.660752 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -348.890213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.890213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.890213 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.693 local terms energy: -118.315687 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -285.161677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.161677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.161677 (E_RNA) where: Base-Base interactions energy: -178.898 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.133 local terms energy: -106.130463 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -159.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.173407 (E_RNA) where: Base-Base interactions energy: -80.553 where: short stacking energy: -49.201 Base-Backbone interact. energy: 0.427 local terms energy: -79.047580 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -137.340341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.340341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340341 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.738 local terms energy: -84.061376 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: 2.785 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: 236 Temperature: 1.350000 Total energy: -124.550433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.550433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.550433 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -38.614 Base-Backbone interact. energy: -1.145 local terms energy: -81.665374 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -470.867311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.867311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.867311 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.063 local terms energy: -153.985073 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -437.972936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.972936 (E_RNA) where: Base-Base interactions energy: -295.721 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.109 local terms energy: -142.142969 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.075 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -433.133726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.133726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133726 (E_RNA) where: Base-Base interactions energy: -303.484 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.008 local terms energy: -129.641067 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -403.530081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.530081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.530081 (E_RNA) where: Base-Base interactions energy: -272.613 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.450 local terms energy: -130.467146 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -390.162179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.162179 (E_RNA) where: Base-Base interactions energy: -264.648 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.042 local terms energy: -125.472113 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -337.974138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.974138 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.951 local terms energy: -107.402440 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.547 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: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -328.827409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827409 (E_RNA) where: Base-Base interactions energy: -222.547 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.084 local terms energy: -106.196851 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -151.485893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.485893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.485893 (E_RNA) where: Base-Base interactions energy: -53.461 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.310 local terms energy: -97.714756 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -134.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.440562 (E_RNA) where: Base-Base interactions energy: -47.209 where: short stacking energy: -28.619 Base-Backbone interact. energy: 0.123 local terms energy: -87.355166 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -119.290754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.290754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.290754 (E_RNA) where: Base-Base interactions energy: -35.670 where: short stacking energy: -35.461 Base-Backbone interact. energy: -0.240 local terms energy: -83.381115 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -2.519 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -466.412147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.412147 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.791 local terms energy: -147.061355 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.040 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: 238 Temperature: 0.950000 Total energy: -443.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331193 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.381 local terms energy: -137.461779 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -430.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.647450 (E_RNA) where: Base-Base interactions energy: -288.529 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.621 local terms energy: -141.498267 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -12.599 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -428.511306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.511306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.511306 (E_RNA) where: Base-Base interactions energy: -296.949 where: short stacking energy: -129.942 Base-Backbone interact. energy: -2.652 local terms energy: -128.910944 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -417.539531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.539531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.539531 (E_RNA) where: Base-Base interactions energy: -284.163 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.047 local terms energy: -133.330149 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -40.608 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -345.179935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179935 (E_RNA) where: Base-Base interactions energy: -220.079 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.085 local terms energy: -125.016672 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -25.010 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -312.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.021503 (E_RNA) where: Base-Base interactions energy: -198.571 where: short stacking energy: -90.340 Base-Backbone interact. energy: 2.015 local terms energy: -115.465994 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -24.496 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: 238 Temperature: 1.250000 Total energy: -162.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.593338 (E_RNA) where: Base-Base interactions energy: -86.761 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.601 local terms energy: -75.231627 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -141.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.299854 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -47.703 Base-Backbone interact. energy: -2.387 local terms energy: -89.657888 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -173.274729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.274729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.274729 (E_RNA) where: Base-Base interactions energy: -94.878 where: short stacking energy: -42.900 Base-Backbone interact. energy: -1.573 local terms energy: -76.823758 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -466.937665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.937665 (E_RNA) where: Base-Base interactions energy: -313.036 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.004 local terms energy: -153.897443 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -441.140693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.140693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140693 (E_RNA) where: Base-Base interactions energy: -297.606 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.064 local terms energy: -143.470910 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -39.777 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -443.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.597158 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.148 local terms energy: -139.372448 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.798 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -389.703044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703044 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.017 local terms energy: -128.517030 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -401.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.759577 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -122.955 Base-Backbone interact. energy: -0.857 local terms energy: -127.630078 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -15.800 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -357.564975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.564975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.564975 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.372 local terms energy: -115.897396 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -25.386 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -309.713442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.713442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.713442 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -92.501 Base-Backbone interact. energy: 1.674 local terms energy: -117.266267 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -131.594941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.594941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.594941 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.220 local terms energy: -82.882037 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -12.614 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -155.066957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.066957 (E_RNA) where: Base-Base interactions energy: -72.855 where: short stacking energy: -48.340 Base-Backbone interact. energy: -0.850 local terms energy: -81.361467 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -5.347 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -165.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.335004 (E_RNA) where: Base-Base interactions energy: -92.552 where: short stacking energy: -52.869 Base-Backbone interact. energy: 1.200 local terms energy: -73.982644 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -459.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357761 (E_RNA) where: Base-Base interactions energy: -305.594 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.039 local terms energy: -153.725425 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.076 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -460.551605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.551605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551605 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -134.417 Base-Backbone interact. energy: -1.443 local terms energy: -149.519638 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -412.102087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.102087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102087 (E_RNA) where: Base-Base interactions energy: -274.348 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.492 local terms energy: -137.262103 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -34.144 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -427.385705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.385705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.385705 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.688 local terms energy: -133.532060 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.169 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: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -414.355682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.355682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.355682 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.530 local terms energy: -134.356220 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -335.065054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065054 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.140 local terms energy: -122.131218 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -295.716783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.716783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.716783 (E_RNA) where: Base-Base interactions energy: -196.180 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.131 local terms energy: -99.405852 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -142.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.390382 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.597 local terms energy: -72.626621 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -157.057460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.057460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.057460 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -42.090 Base-Backbone interact. energy: -1.750 local terms energy: -85.851142 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -122.633069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.633069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.633069 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -37.110 Base-Backbone interact. energy: 1.058 local terms energy: -80.549129 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -463.653972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.653972 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.009 local terms energy: -151.920126 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -45.602 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -466.424062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424062 (E_RNA) where: Base-Base interactions energy: -322.556 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.050 local terms energy: -143.817461 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -42.437 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -408.660085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.660085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.660085 (E_RNA) where: Base-Base interactions energy: -283.241 where: short stacking energy: -118.664 Base-Backbone interact. energy: 1.212 local terms energy: -126.631333 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -422.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.965507 (E_RNA) where: Base-Base interactions energy: -282.673 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.287 local terms energy: -140.005449 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.799 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -403.533969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.533969 (E_RNA) where: Base-Base interactions energy: -278.182 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.239 local terms energy: -125.113153 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.516 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -309.405886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.405886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.405886 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.810 local terms energy: -112.555540 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -320.355339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.355339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.355339 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.270 local terms energy: -101.335635 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -136.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.412440 (E_RNA) where: Base-Base interactions energy: -61.622 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.389 local terms energy: -74.401678 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -141.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.192503 (E_RNA) where: Base-Base interactions energy: -60.392 where: short stacking energy: -34.967 Base-Backbone interact. energy: 0.777 local terms energy: -81.577450 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 0.267 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: 241 Temperature: 1.350000 Total energy: -125.038773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.038773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.038773 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -31.935 Base-Backbone interact. energy: 0.112 local terms energy: -73.828459 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -11.175 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -454.403594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.403594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.403594 (E_RNA) where: Base-Base interactions energy: -303.741 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.009 local terms energy: -150.652958 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -459.509439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.509439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.509439 (E_RNA) where: Base-Base interactions energy: -322.776 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.007 local terms energy: -136.726229 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -414.199186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.199186 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.249 local terms energy: -133.959012 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.084 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -422.148190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.148190 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.055 local terms energy: -124.140812 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -395.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339175 (E_RNA) where: Base-Base interactions energy: -275.424 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.032 local terms energy: -119.883339 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -36.930 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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -296.468427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.468427 (E_RNA) where: Base-Base interactions energy: -186.697 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.721 local terms energy: -109.050378 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.353 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -334.797417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.797417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.797417 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -93.489 Base-Backbone interact. energy: 0.811 local terms energy: -127.619004 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -149.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.047846 (E_RNA) where: Base-Base interactions energy: -51.286 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.770 local terms energy: -96.991881 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -160.730920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.730920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.730920 (E_RNA) where: Base-Base interactions energy: -81.390 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.267 local terms energy: -79.074010 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -131.751887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.751887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.751887 (E_RNA) where: Base-Base interactions energy: -41.053 where: short stacking energy: -35.853 Base-Backbone interact. energy: 0.291 local terms energy: -90.990137 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -447.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194663 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.107 local terms energy: -151.166521 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -461.186821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.186821 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.258 local terms energy: -145.190202 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.252 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -426.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.896313 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.216 local terms energy: -121.924650 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -423.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.065172 (E_RNA) where: Base-Base interactions energy: -290.395 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.450 local terms energy: -132.220340 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.910 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -399.926438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.926438 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -119.933 Base-Backbone interact. energy: -0.005 local terms energy: -125.245719 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -311.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.301573 (E_RNA) where: Base-Base interactions energy: -202.237 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.930 local terms energy: -108.134031 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -17.543 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: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -331.942494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.942494 (E_RNA) where: Base-Base interactions energy: -226.718 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.995 local terms energy: -104.229473 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -26.312 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -148.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.585185 (E_RNA) where: Base-Base interactions energy: -65.995 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.445 local terms energy: -82.144911 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -128.217024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.217024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.217024 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -48.411 Base-Backbone interact. energy: 0.963 local terms energy: -75.665660 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -122.044214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.044214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.044214 (E_RNA) where: Base-Base interactions energy: -29.773 where: short stacking energy: -20.539 Base-Backbone interact. energy: 2.554 local terms energy: -94.824797 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -465.812736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812736 (E_RNA) where: Base-Base interactions energy: -325.928 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.249 local terms energy: -139.635890 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.645 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -457.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.834862 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.442 local terms energy: -143.398522 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -427.257000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257000 (E_RNA) where: Base-Base interactions energy: -294.730 where: short stacking energy: -128.382 Base-Backbone interact. energy: 0.036 local terms energy: -132.563774 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -409.393966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.393966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.393966 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.066 local terms energy: -142.979335 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -414.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282715 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.167 local terms energy: -126.841559 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -11.647 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -314.712807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.712807 (E_RNA) where: Base-Base interactions energy: -198.150 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.783 local terms energy: -115.779889 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -299.601878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.601878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601878 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.854 local terms energy: -104.741701 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -153.751105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.751105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751105 (E_RNA) where: Base-Base interactions energy: -74.176 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.298 local terms energy: -79.277513 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -7.312 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -137.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.254647 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.349 local terms energy: -88.271574 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -131.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.491939 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.155 local terms energy: -85.695576 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -468.909625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.909625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909625 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -136.805 Base-Backbone interact. energy: -1.308 local terms energy: -144.563584 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -450.319818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.319818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.319818 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.645 local terms energy: -135.157847 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -12.950 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -449.364350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.364350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.364350 (E_RNA) where: Base-Base interactions energy: -303.631 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.004 local terms energy: -145.729179 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -45.010 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -402.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.359463 (E_RNA) where: Base-Base interactions energy: -269.753 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.009 local terms energy: -132.597812 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -385.920945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.920945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.920945 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.373 local terms energy: -139.763703 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -303.970005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970005 (E_RNA) where: Base-Base interactions energy: -191.264 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.716 local terms energy: -111.989302 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -24.185 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -292.383627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383627 (E_RNA) where: Base-Base interactions energy: -190.149 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.554 local terms energy: -101.680410 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -142.347207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.347207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.347207 (E_RNA) where: Base-Base interactions energy: -62.509 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.601 local terms energy: -79.236635 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -142.771986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.771986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.771986 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.353 local terms energy: -88.895265 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -143.445648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.445648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.445648 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -45.784 Base-Backbone interact. energy: 1.332 local terms energy: -89.261653 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -455.520198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.520198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520198 (E_RNA) where: Base-Base interactions energy: -311.462 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.408 local terms energy: -143.650918 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -451.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.424800 (E_RNA) where: Base-Base interactions energy: -308.998 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.227 local terms energy: -142.199649 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -458.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977571 (E_RNA) where: Base-Base interactions energy: -317.715 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.085 local terms energy: -141.177416 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -388.942216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942216 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.131 local terms energy: -123.892623 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -32.292 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -388.985794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985794 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.700 local terms energy: -128.425345 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -345.301780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301780 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.189 local terms energy: -111.043748 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -284.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.356083 (E_RNA) where: Base-Base interactions energy: -183.491 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.121 local terms energy: -100.744375 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -20.778 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: 246 Temperature: 1.250000 Total energy: -149.859477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.859477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.859477 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.281 local terms energy: -83.553839 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -140.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.084936 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.915 local terms energy: -84.640462 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -124.063088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.063088 (E_RNA) where: Base-Base interactions energy: -51.071 where: short stacking energy: -51.677 Base-Backbone interact. energy: 0.935 local terms energy: -73.926388 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -462.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644866 (E_RNA) where: Base-Base interactions energy: -315.595 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.243 local terms energy: -146.807777 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -454.437184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437184 (E_RNA) where: Base-Base interactions energy: -311.057 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.715 local terms energy: -142.665651 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -434.972629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.972629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.972629 (E_RNA) where: Base-Base interactions energy: -300.003 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.010 local terms energy: -134.959401 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -388.842381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.842381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842381 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.761 local terms energy: -125.128948 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -381.374129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374129 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -110.619 Base-Backbone interact. energy: -0.212 local terms energy: -121.733421 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -361.587442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587442 (E_RNA) where: Base-Base interactions energy: -231.958 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.163 local terms energy: -129.466785 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -280.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.547978 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -79.237 Base-Backbone interact. energy: -0.486 local terms energy: -108.320007 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -18.645 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -194.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.964770 (E_RNA) where: Base-Base interactions energy: -107.356 where: short stacking energy: -57.640 Base-Backbone interact. energy: -1.032 local terms energy: -86.577074 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -129.420599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.420599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.420599 (E_RNA) where: Base-Base interactions energy: -50.123 where: short stacking energy: -45.556 Base-Backbone interact. energy: -1.279 local terms energy: -78.018134 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -129.506927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.506927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.506927 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.278 local terms energy: -84.988830 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -472.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.952528 (E_RNA) where: Base-Base interactions energy: -310.744 where: short stacking energy: -137.238 Base-Backbone interact. energy: -1.592 local terms energy: -160.616516 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.415 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -446.405768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.405768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.405768 (E_RNA) where: Base-Base interactions energy: -306.853 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.002 local terms energy: -139.551133 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -45.690 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -440.527889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.527889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.527889 (E_RNA) where: Base-Base interactions energy: -298.601 where: short stacking energy: -137.407 Base-Backbone interact. energy: -0.207 local terms energy: -141.720428 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -401.037909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.037909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037909 (E_RNA) where: Base-Base interactions energy: -271.194 where: short stacking energy: -123.930 Base-Backbone interact. energy: -0.426 local terms energy: -129.417217 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -364.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058578 (E_RNA) where: Base-Base interactions energy: -228.622 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.445 local terms energy: -134.992266 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -34.157 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -377.010286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.010286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.010286 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -121.481 Base-Backbone interact. energy: 0.026 local terms energy: -115.907858 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -282.402060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.402060 (E_RNA) where: Base-Base interactions energy: -169.526 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.392 local terms energy: -112.484365 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -137.361672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.361672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.361672 (E_RNA) where: Base-Base interactions energy: -59.960 where: short stacking energy: -34.277 Base-Backbone interact. energy: -1.158 local terms energy: -76.243577 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: 6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -202.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050176 (E_RNA) where: Base-Base interactions energy: -118.136 where: short stacking energy: -46.794 Base-Backbone interact. energy: 2.975 local terms energy: -86.888723 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -6.274 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: 248 Temperature: 1.350000 Total energy: -126.251718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.251718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.251718 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -31.768 Base-Backbone interact. energy: 1.506 local terms energy: -78.711108 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -475.423626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.423626 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.966 local terms energy: -145.799475 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.619 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -464.127199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.127199 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.003 local terms energy: -141.287722 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -433.805691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.805691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.805691 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.517 local terms energy: -129.155389 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -413.306621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.306621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.306621 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -122.720 Base-Backbone interact. energy: 0.522 local terms energy: -131.616654 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -362.276198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276198 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.092 local terms energy: -118.239730 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -366.656889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656889 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -103.000 Base-Backbone interact. energy: 0.433 local terms energy: -121.513288 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -32.787 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -293.460266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.460266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.460266 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.509 local terms energy: -109.032982 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -224.832243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.832243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832243 (E_RNA) where: Base-Base interactions energy: -139.648 where: short stacking energy: -64.712 Base-Backbone interact. energy: 1.678 local terms energy: -86.861777 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -134.347142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.347142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.347142 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -41.294 Base-Backbone interact. energy: 0.438 local terms energy: -89.346583 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -122.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625638 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -38.101 Base-Backbone interact. energy: -0.266 local terms energy: -76.497776 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -6.997 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -471.339494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339494 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.004 local terms energy: -154.570032 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -454.653015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653015 (E_RNA) where: Base-Base interactions energy: -303.398 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.155 local terms energy: -151.100926 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.443 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -416.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054505 (E_RNA) where: Base-Base interactions energy: -279.140 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.105 local terms energy: -136.809315 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -419.014076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.014076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.014076 (E_RNA) where: Base-Base interactions energy: -289.886 where: short stacking energy: -114.181 Base-Backbone interact. energy: -1.339 local terms energy: -127.789506 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -13.519 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -399.935033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935033 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.098 local terms energy: -133.247914 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.115 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -339.403583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.403583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403583 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -98.781 Base-Backbone interact. energy: 1.427 local terms energy: -108.103529 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -25.989 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -303.949516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.949516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.949516 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.054 local terms energy: -119.060128 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -31.079 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -221.611162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611162 (E_RNA) where: Base-Base interactions energy: -115.196 where: short stacking energy: -52.103 Base-Backbone interact. energy: 0.071 local terms energy: -106.486618 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -11.758 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: 250 Temperature: 1.300000 Total energy: -141.433079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.433079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.433079 (E_RNA) where: Base-Base interactions energy: -49.611 where: short stacking energy: -49.611 Base-Backbone interact. energy: 1.198 local terms energy: -93.019864 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -126.051100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.051100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.051100 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.384 local terms energy: -82.771161 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: 5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -462.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.696121 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.001 local terms energy: -145.727660 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -439.334345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.334345 (E_RNA) where: Base-Base interactions energy: -304.919 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.073 local terms energy: -134.342954 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -425.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.560136 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.304 local terms energy: -123.585514 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -412.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.851120 (E_RNA) where: Base-Base interactions energy: -282.835 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.193 local terms energy: -129.822353 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -38.436 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: 251 Temperature: 1.100000 Total energy: -416.560003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.560003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.560003 (E_RNA) where: Base-Base interactions energy: -285.682 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.104 local terms energy: -130.774312 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -287.261322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.261322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.261322 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -83.447 Base-Backbone interact. energy: -0.903 local terms energy: -107.267448 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -288.990449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.990449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.990449 (E_RNA) where: Base-Base interactions energy: -174.757 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.444 local terms energy: -113.789183 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -20.753 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -224.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.865820 (E_RNA) where: Base-Base interactions energy: -117.698 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.695 local terms energy: -106.473194 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -17.192 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -150.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.541878 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.324 local terms energy: -83.570692 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -125.756335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.756335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.756335 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -31.597 Base-Backbone interact. energy: -0.336 local terms energy: -80.386630 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -457.998140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.998140 (E_RNA) where: Base-Base interactions energy: -309.903 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.679 local terms energy: -147.415950 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -426.631186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.631186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.631186 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.001 local terms energy: -143.740905 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -427.730928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.730928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.730928 (E_RNA) where: Base-Base interactions energy: -283.364 where: short stacking energy: -124.650 Base-Backbone interact. energy: -1.144 local terms energy: -143.222626 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.444 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -413.759104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.759104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.759104 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.625 local terms energy: -130.815440 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.027 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -405.442237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.442237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.442237 (E_RNA) where: Base-Base interactions energy: -277.887 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.761 local terms energy: -126.794231 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -28.392 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -277.764368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.764368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.764368 (E_RNA) where: Base-Base interactions energy: -169.164 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.049 local terms energy: -108.551327 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -273.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.963523 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -78.759 Base-Backbone interact. energy: 1.546 local terms energy: -99.072976 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -14.147 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -243.763597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.763597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.763597 (E_RNA) where: Base-Base interactions energy: -139.551 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.276 local terms energy: -103.936175 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -16.545 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -133.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.359560 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -43.799 Base-Backbone interact. energy: -0.423 local terms energy: -88.946460 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -131.430424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.430424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.430424 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -33.019 Base-Backbone interact. energy: -1.467 local terms energy: -81.339261 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -7.375 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -461.107700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.107700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.107700 (E_RNA) where: Base-Base interactions energy: -322.553 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.361 local terms energy: -138.193394 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -42.944 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: 253 Temperature: 0.950000 Total energy: -416.926543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.926543 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.018 local terms energy: -142.129147 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.204 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -402.490869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.490869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.490869 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -123.305 Base-Backbone interact. energy: 1.156 local terms energy: -122.089295 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.945 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -425.963827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.963827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963827 (E_RNA) where: Base-Base interactions energy: -281.612 where: short stacking energy: -116.623 Base-Backbone interact. energy: 0.020 local terms energy: -144.371856 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.897 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -370.096037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.096037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.096037 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -117.278 Base-Backbone interact. energy: 0.494 local terms energy: -124.232003 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -28.177 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -304.530292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.530292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530292 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -89.869 Base-Backbone interact. energy: 0.497 local terms energy: -109.409759 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -254.046559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.046559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.046559 (E_RNA) where: Base-Base interactions energy: -157.087 where: short stacking energy: -68.885 Base-Backbone interact. energy: 0.025 local terms energy: -96.985137 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -245.667094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.667094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.667094 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.739 local terms energy: -105.737661 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -8.805 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -141.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.526153 (E_RNA) where: Base-Base interactions energy: -59.604 where: short stacking energy: -47.799 Base-Backbone interact. energy: -0.294 local terms energy: -81.628549 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -130.029886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029886 (E_RNA) where: Base-Base interactions energy: -36.064 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.422 local terms energy: -93.544362 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -471.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149320 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -143.309 Base-Backbone interact. energy: -1.000 local terms energy: -142.597865 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -428.192195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.192195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.192195 (E_RNA) where: Base-Base interactions energy: -282.619 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.444 local terms energy: -145.128765 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -41.855 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -407.934794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.934794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.934794 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.008 local terms energy: -124.698105 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -33.416 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -412.642708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.642708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.642708 (E_RNA) where: Base-Base interactions energy: -289.866 where: short stacking energy: -112.996 Base-Backbone interact. energy: 0.018 local terms energy: -122.794732 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -31.369 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -376.727294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.727294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.727294 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.750 local terms energy: -131.293561 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -304.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.335432 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.245 local terms energy: -114.665863 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -285.738505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.738505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.738505 (E_RNA) where: Base-Base interactions energy: -178.858 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.331 local terms energy: -106.549662 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -22.357 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -252.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.048629 (E_RNA) where: Base-Base interactions energy: -153.883 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.210 local terms energy: -97.955266 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -133.401017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.401017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.401017 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -36.341 Base-Backbone interact. energy: -1.155 local terms energy: -93.522555 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -8.237 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -140.337118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.337118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.337118 (E_RNA) where: Base-Base interactions energy: -63.504 where: short stacking energy: -62.177 Base-Backbone interact. energy: 0.791 local terms energy: -77.623533 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -468.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.517307 (E_RNA) where: Base-Base interactions energy: -325.246 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.588 local terms energy: -142.684084 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -440.892176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892176 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -131.035 Base-Backbone interact. energy: 0.171 local terms energy: -147.549150 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -395.348336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.348336 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.002 local terms energy: -132.310454 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -406.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.029280 (E_RNA) where: Base-Base interactions energy: -283.712 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.247 local terms energy: -122.070016 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -10.655 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -358.143705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143705 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -106.262 Base-Backbone interact. energy: -1.119 local terms energy: -126.460308 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -300.857126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.857126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.857126 (E_RNA) where: Base-Base interactions energy: -181.905 where: short stacking energy: -90.664 Base-Backbone interact. energy: 0.067 local terms energy: -119.019590 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -319.944562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.944562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944562 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.475 local terms energy: -109.346360 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -20.255 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -240.195149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.195149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.195149 (E_RNA) where: Base-Base interactions energy: -134.032 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.359 local terms energy: -105.804346 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -17.930 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -137.185721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.185721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.185721 (E_RNA) where: Base-Base interactions energy: -73.898 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.475 local terms energy: -62.813504 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: 10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -129.937645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.937645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.937645 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.289 local terms energy: -82.225387 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -3.142 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -458.664330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.664330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.664330 (E_RNA) where: Base-Base interactions energy: -303.473 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.004 local terms energy: -155.187250 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -453.873249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.873249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873249 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.001 local terms energy: -139.718501 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -427.278500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.278500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278500 (E_RNA) where: Base-Base interactions energy: -287.031 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.946 local terms energy: -139.301505 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -380.004062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.004062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.004062 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.318 local terms energy: -126.707028 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -31.307 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -361.499089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499089 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.217 local terms energy: -119.873660 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -300.426274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.426274 (E_RNA) where: Base-Base interactions energy: -181.733 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.052 local terms energy: -118.641633 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -348.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.974603 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.381 local terms energy: -127.428540 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -248.317916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.317916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.317916 (E_RNA) where: Base-Base interactions energy: -156.041 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.725 local terms energy: -91.551419 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -183.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.992406 (E_RNA) where: Base-Base interactions energy: -91.504 where: short stacking energy: -52.486 Base-Backbone interact. energy: 4.518 local terms energy: -97.006116 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -123.597140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.597140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597140 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -34.847 Base-Backbone interact. energy: 0.279 local terms energy: -79.032362 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -468.331561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331561 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.051 local terms energy: -157.802634 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -426.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.527983 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -123.089 Base-Backbone interact. energy: -1.122 local terms energy: -143.490777 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -439.937864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.937864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.937864 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -130.449 Base-Backbone interact. energy: -1.190 local terms energy: -136.848409 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -381.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.219074 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -114.195 Base-Backbone interact. energy: -1.578 local terms energy: -128.162865 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -396.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.093975 (E_RNA) where: Base-Base interactions energy: -273.215 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.484 local terms energy: -122.394776 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -368.456551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.456551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.456551 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.077 local terms energy: -123.426850 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -34.719 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -269.827159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.827159 (E_RNA) where: Base-Base interactions energy: -162.746 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.549 local terms energy: -106.531819 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -17.364 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -239.377622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.377622 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.172 local terms energy: -104.614565 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -140.136936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.136936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.136936 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.348 local terms energy: -91.421591 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -134.758140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.758140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.758140 (E_RNA) where: Base-Base interactions energy: -53.031 where: short stacking energy: -50.419 Base-Backbone interact. energy: -0.550 local terms energy: -81.177654 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -474.036188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036188 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.017 local terms energy: -149.448746 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.843 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -430.136360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.136360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.136360 (E_RNA) where: Base-Base interactions energy: -296.762 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.795 local terms energy: -132.579417 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -436.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.773743 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -131.206 Base-Backbone interact. energy: 0.616 local terms energy: -141.299732 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -383.620002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.620002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.620002 (E_RNA) where: Base-Base interactions energy: -259.254 where: short stacking energy: -117.678 Base-Backbone interact. energy: -0.008 local terms energy: -124.357976 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -381.473656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473656 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -113.910 Base-Backbone interact. energy: -1.113 local terms energy: -129.832680 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -34.361 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -360.530314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.530314 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.244 local terms energy: -127.130600 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -258.582308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.582308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582308 (E_RNA) where: Base-Base interactions energy: -159.166 where: short stacking energy: -69.764 Base-Backbone interact. energy: 0.157 local terms energy: -99.573589 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -276.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.427510 (E_RNA) where: Base-Base interactions energy: -174.986 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.618 local terms energy: -100.823984 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -140.248539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.248539 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.312 local terms energy: -86.273673 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -117.221863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.221863 (E_RNA) where: Base-Base interactions energy: -28.045 where: short stacking energy: -26.325 Base-Backbone interact. energy: -0.486 local terms energy: -88.690623 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -452.455110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455110 (E_RNA) where: Base-Base interactions energy: -308.276 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.459 local terms energy: -143.719833 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -42.525 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -443.155718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155718 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.083 local terms energy: -144.737080 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -455.518474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.518474 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.449 local terms energy: -143.537121 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -451.704112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.704112 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.110 local terms energy: -134.434946 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -368.155970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155970 (E_RNA) where: Base-Base interactions energy: -240.375 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.412 local terms energy: -127.368931 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -380.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.085568 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -113.519 Base-Backbone interact. energy: -1.129 local terms energy: -129.290524 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -37.426 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -250.164005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.164005 (E_RNA) where: Base-Base interactions energy: -146.933 where: short stacking energy: -74.649 Base-Backbone interact. energy: 0.299 local terms energy: -103.529705 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -18.738 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -276.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.361625 (E_RNA) where: Base-Base interactions energy: -172.943 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.459 local terms energy: -102.959536 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -137.468724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.468724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.468724 (E_RNA) where: Base-Base interactions energy: -60.780 where: short stacking energy: -49.533 Base-Backbone interact. energy: -1.730 local terms energy: -74.959122 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.563 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -136.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.387196 (E_RNA) where: Base-Base interactions energy: -47.092 where: short stacking energy: -47.092 Base-Backbone interact. energy: -0.531 local terms energy: -88.764435 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -455.151240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.151240 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.214 local terms energy: -144.000061 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.769 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -450.335026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.335026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.335026 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.116 local terms energy: -144.420385 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -443.337854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.337854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.337854 (E_RNA) where: Base-Base interactions energy: -308.616 where: short stacking energy: -129.720 Base-Backbone interact. energy: 0.824 local terms energy: -135.546083 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -434.236702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.236702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236702 (E_RNA) where: Base-Base interactions energy: -297.861 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.003 local terms energy: -136.373544 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -401.044402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.044402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.044402 (E_RNA) where: Base-Base interactions energy: -272.568 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.335 local terms energy: -128.141419 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -345.714499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.714499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.714499 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.139 local terms energy: -102.087189 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -284.685596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.685596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685596 (E_RNA) where: Base-Base interactions energy: -176.391 where: short stacking energy: -82.435 Base-Backbone interact. energy: 0.017 local terms energy: -108.311311 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -243.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.340441 (E_RNA) where: Base-Base interactions energy: -151.193 where: short stacking energy: -65.724 Base-Backbone interact. energy: -0.120 local terms energy: -92.026974 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -138.278325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.278325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.278325 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -44.438 Base-Backbone interact. energy: -1.733 local terms energy: -72.411117 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -127.138679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.138679 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -37.761 Base-Backbone interact. energy: 1.650 local terms energy: -80.783039 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: 0.740 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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -427.609422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609422 (E_RNA) where: Base-Base interactions energy: -290.310 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.644 local terms energy: -136.654847 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -454.029974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.029974 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.158 local terms energy: -150.333730 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.309 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -444.834931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.834931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.834931 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.016 local terms energy: -141.151825 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -425.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.513893 (E_RNA) where: Base-Base interactions energy: -294.077 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.002 local terms energy: -131.434522 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -394.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.840867 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.564 local terms energy: -123.470722 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.385 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -371.676394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676394 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.024 local terms energy: -118.897268 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -28.332 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -262.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406794 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.741 local terms energy: -99.795825 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -240.714044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.714044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.714044 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.412 local terms energy: -96.469512 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -199.100195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.100195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.100195 (E_RNA) where: Base-Base interactions energy: -105.232 where: short stacking energy: -54.288 Base-Backbone interact. energy: -1.376 local terms energy: -92.491924 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -118.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.773460 (E_RNA) where: Base-Base interactions energy: -56.484 where: short stacking energy: -41.913 Base-Backbone interact. energy: 0.784 local terms energy: -63.073033 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -10.723 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -464.423141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.423141 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.596 local terms energy: -151.307532 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -436.308690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.308690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.308690 (E_RNA) where: Base-Base interactions energy: -289.080 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.522 local terms energy: -146.706186 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -427.646051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.646051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.646051 (E_RNA) where: Base-Base interactions energy: -289.487 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.064 local terms energy: -138.094756 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -441.651299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651299 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.415 local terms energy: -139.352875 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -40.872 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -407.631619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.631619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631619 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -107.679 Base-Backbone interact. energy: 0.311 local terms energy: -132.842727 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -32.168 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -372.482197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.482197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.482197 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.181 local terms energy: -110.620103 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -35.927 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -251.950127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.950127 (E_RNA) where: Base-Base interactions energy: -141.675 where: short stacking energy: -73.279 Base-Backbone interact. energy: 0.542 local terms energy: -110.817066 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -15.137 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -273.605641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.605641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.605641 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.494 local terms energy: -101.994536 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -14.484 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -221.518924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.518924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.518924 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -57.895 Base-Backbone interact. energy: -1.790 local terms energy: -97.634019 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -12.287 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -121.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568652 (E_RNA) where: Base-Base interactions energy: -53.573 where: short stacking energy: -34.623 Base-Backbone interact. energy: -0.672 local terms energy: -67.324168 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -1.487 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -449.387667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.387667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.387667 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.155 local terms energy: -151.236583 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -439.681610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.681610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.681610 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.441 local terms energy: -134.869719 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -36.835 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -430.021287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.021287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.021287 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.757 local terms energy: -141.789564 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.069 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -440.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.511627 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.361 local terms energy: -134.130612 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -414.174410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.174410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.174410 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.429 local terms energy: -128.309551 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -368.230459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230459 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.371 local terms energy: -109.253592 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -244.622547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.622547 (E_RNA) where: Base-Base interactions energy: -135.934 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.549 local terms energy: -108.139086 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -227.886484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.886484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.886484 (E_RNA) where: Base-Base interactions energy: -133.161 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.622 local terms energy: -94.104199 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -17.690 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -259.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.811085 (E_RNA) where: Base-Base interactions energy: -152.100 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.011 local terms energy: -107.699308 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.822 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: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -122.469686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.469686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.469686 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.450 local terms energy: -81.302763 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -445.315484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.315484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315484 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -137.388 Base-Backbone interact. energy: 1.185 local terms energy: -144.723603 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -442.750401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.750401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.750401 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.002 local terms energy: -148.219016 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -423.732546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.732546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.732546 (E_RNA) where: Base-Base interactions energy: -286.670 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.386 local terms energy: -136.676341 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -419.571219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.571219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.571219 (E_RNA) where: Base-Base interactions energy: -277.010 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.389 local terms energy: -142.171458 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.297 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -406.837453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.837453 (E_RNA) where: Base-Base interactions energy: -281.059 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.054 local terms energy: -125.724176 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.274 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -397.806167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.806167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.806167 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.156 local terms energy: -122.046997 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -35.437 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: 264 Temperature: 1.200000 Total energy: -247.242577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.242577 (E_RNA) where: Base-Base interactions energy: -139.147 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.510 local terms energy: -107.585920 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -211.561303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.561303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561303 (E_RNA) where: Base-Base interactions energy: -119.921 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.571 local terms energy: -91.069580 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -264.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850081 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -77.192 Base-Backbone interact. energy: 1.859 local terms energy: -95.270993 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -131.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435044 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -45.889 Base-Backbone interact. energy: 0.770 local terms energy: -86.815836 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -2.461 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -444.824097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.824097 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.660 local terms energy: -133.766294 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -435.228895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.228895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.228895 (E_RNA) where: Base-Base interactions energy: -301.590 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.495 local terms energy: -133.144190 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -450.214997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.214997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.214997 (E_RNA) where: Base-Base interactions energy: -302.560 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.009 local terms energy: -147.646896 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -414.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.359174 (E_RNA) where: Base-Base interactions energy: -266.851 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.093 local terms energy: -147.415077 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -426.900590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.900590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.900590 (E_RNA) where: Base-Base interactions energy: -287.726 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.002 local terms energy: -139.172189 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -386.910239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910239 (E_RNA) where: Base-Base interactions energy: -261.134 where: short stacking energy: -117.700 Base-Backbone interact. energy: 3.094 local terms energy: -128.871137 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -253.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414005 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -74.992 Base-Backbone interact. energy: 0.174 local terms energy: -107.254740 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -278.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887854 (E_RNA) where: Base-Base interactions energy: -175.008 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.292 local terms energy: -103.587541 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -192.236758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.236758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.236758 (E_RNA) where: Base-Base interactions energy: -95.132 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.248 local terms energy: -96.856993 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -130.068027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.068027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.068027 (E_RNA) where: Base-Base interactions energy: -64.336 where: short stacking energy: -30.949 Base-Backbone interact. energy: -1.092 local terms energy: -64.639654 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 6.474 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -465.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097518 (E_RNA) where: Base-Base interactions energy: -322.304 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.305 local terms energy: -142.488964 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.100 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -459.436495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.436495 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.824 local terms energy: -156.652735 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -418.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.825737 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -130.403 Base-Backbone interact. energy: 0.359 local terms energy: -145.044781 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -417.272698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.272698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.272698 (E_RNA) where: Base-Base interactions energy: -291.198 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.078 local terms energy: -125.996893 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -379.352890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.352890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.352890 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.645 local terms energy: -121.698056 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -371.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.731086 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.688 local terms energy: -124.155428 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -34.977 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -302.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.815096 (E_RNA) where: Base-Base interactions energy: -186.678 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.391 local terms energy: -115.746475 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -260.055600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.055600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.055600 (E_RNA) where: Base-Base interactions energy: -161.501 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.875 local terms energy: -97.679425 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -14.210 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: 266 Temperature: 1.300000 Total energy: -131.688560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688560 (E_RNA) where: Base-Base interactions energy: -54.038 where: short stacking energy: -40.008 Base-Backbone interact. energy: -0.377 local terms energy: -77.272787 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -6.453 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -132.345620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345620 (E_RNA) where: Base-Base interactions energy: -60.140 where: short stacking energy: -42.606 Base-Backbone interact. energy: 0.756 local terms energy: -72.961877 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -461.947434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.947434 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.027 local terms energy: -153.816918 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -418.928063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.928063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.928063 (E_RNA) where: Base-Base interactions energy: -290.073 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.031 local terms energy: -128.824257 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -452.168077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.168077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.168077 (E_RNA) where: Base-Base interactions energy: -302.392 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.282 local terms energy: -149.493997 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.760 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -425.886712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.886712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.886712 (E_RNA) where: Base-Base interactions energy: -279.592 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.002 local terms energy: -146.292217 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.027 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -394.127446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127446 (E_RNA) where: Base-Base interactions energy: -259.156 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.427 local terms energy: -134.544203 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -389.056904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056904 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -109.000 Base-Backbone interact. energy: 0.454 local terms energy: -124.350637 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -295.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.926498 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.641 local terms energy: -118.414078 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -19.797 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -238.752166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752166 (E_RNA) where: Base-Base interactions energy: -155.203 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.308 local terms energy: -83.240873 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -146.386159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.386159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.386159 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -48.247 Base-Backbone interact. energy: 0.626 local terms energy: -76.425155 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: 7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -114.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.745938 (E_RNA) where: Base-Base interactions energy: -41.968 where: short stacking energy: -31.058 Base-Backbone interact. energy: -1.132 local terms energy: -71.645941 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: 5.373 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -461.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.987388 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -134.550 Base-Backbone interact. energy: 0.334 local terms energy: -142.812941 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -417.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.854977 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.842 local terms energy: -139.603698 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -443.464586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.464586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.464586 (E_RNA) where: Base-Base interactions energy: -292.585 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.883 local terms energy: -149.997013 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.745 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -413.832241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.832241 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -119.214 Base-Backbone interact. energy: -0.254 local terms energy: -144.658445 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -380.973755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.973755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.973755 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.022 local terms energy: -118.681476 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -396.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633161 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.322 local terms energy: -123.747005 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -37.441 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -298.054955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.054955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054955 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -82.659 Base-Backbone interact. energy: 0.476 local terms energy: -112.855898 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -22.520 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -237.466508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.466508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.466508 (E_RNA) where: Base-Base interactions energy: -136.712 where: short stacking energy: -73.046 Base-Backbone interact. energy: 0.886 local terms energy: -101.640419 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -20.453 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -154.456670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.456670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.456670 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -49.106 Base-Backbone interact. energy: -0.094 local terms energy: -97.264340 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -12.317 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -137.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.503026 (E_RNA) where: Base-Base interactions energy: -56.913 where: short stacking energy: -47.213 Base-Backbone interact. energy: 0.751 local terms energy: -81.341992 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -439.496641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.496641 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.228 local terms energy: -134.652617 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -467.085326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.085326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.085326 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.542 local terms energy: -147.096740 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -429.430298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.430298 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.345 local terms energy: -138.456274 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -391.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.468607 (E_RNA) where: Base-Base interactions energy: -269.029 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.213 local terms energy: -122.226731 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.399 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: 269 Temperature: 1.100000 Total energy: -375.129795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.129795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.129795 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.482 local terms energy: -107.588378 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -360.652235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.652235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652235 (E_RNA) where: Base-Base interactions energy: -234.808 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.026 local terms energy: -125.818290 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -32.835 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -286.798432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798432 (E_RNA) where: Base-Base interactions energy: -183.348 where: short stacking energy: -75.431 Base-Backbone interact. energy: -0.089 local terms energy: -103.362012 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -243.219180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.219180 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.561 local terms energy: -98.263284 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -137.657814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.657814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.657814 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.406 local terms energy: -74.506145 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -145.254487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.254487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.254487 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -37.906 Base-Backbone interact. energy: -0.985 local terms energy: -88.258937 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -7.346 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -473.950359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950359 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -139.020 Base-Backbone interact. energy: 0.802 local terms energy: -153.580553 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -44.358 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -442.344626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.344626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.344626 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -133.654 Base-Backbone interact. energy: 1.358 local terms energy: -146.468503 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -434.944230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.944230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.944230 (E_RNA) where: Base-Base interactions energy: -291.895 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.247 local terms energy: -142.802083 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -398.395858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.395858 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.221 local terms energy: -135.296147 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -376.695950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.695950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695950 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.170 local terms energy: -128.724172 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -32.086 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -357.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.825202 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.694 local terms energy: -109.286692 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -309.146946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.146946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146946 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -93.959 Base-Backbone interact. energy: 0.013 local terms energy: -110.052805 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -275.916182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916182 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.166 local terms energy: -116.885393 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -18.284 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -140.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.497336 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -46.434 Base-Backbone interact. energy: -0.485 local terms energy: -85.953664 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -117.222303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.222303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.222303 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.799 local terms energy: -81.172915 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -466.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086075 (E_RNA) where: Base-Base interactions energy: -324.359 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.221 local terms energy: -141.506446 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -445.082350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082350 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.057 local terms energy: -138.290393 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.063 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -435.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.025910 (E_RNA) where: Base-Base interactions energy: -295.902 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.364 local terms energy: -138.759646 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -377.452743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.452743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452743 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.098 local terms energy: -129.231135 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -372.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.939527 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.162 local terms energy: -125.721647 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -374.482375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.482375 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -114.528 Base-Backbone interact. energy: 0.192 local terms energy: -126.680070 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -34.006 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -285.106270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.106270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106270 (E_RNA) where: Base-Base interactions energy: -178.015 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.145 local terms energy: -106.946766 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -252.178256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178256 (E_RNA) where: Base-Base interactions energy: -149.038 where: short stacking energy: -76.175 Base-Backbone interact. energy: -1.301 local terms energy: -101.840083 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -126.087671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.087671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.087671 (E_RNA) where: Base-Base interactions energy: -55.754 where: short stacking energy: -50.541 Base-Backbone interact. energy: 2.915 local terms energy: -73.249214 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -175.632560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.632560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.632560 (E_RNA) where: Base-Base interactions energy: -85.263 where: short stacking energy: -50.102 Base-Backbone interact. energy: -0.044 local terms energy: -90.325452 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -458.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476167 (E_RNA) where: Base-Base interactions energy: -322.649 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.314 local terms energy: -135.512608 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -442.135851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.135851 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.316 local terms energy: -140.446328 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.064 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -422.966841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.966841 (E_RNA) where: Base-Base interactions energy: -287.689 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.815 local terms energy: -134.463775 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -404.708066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.708066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.708066 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.284 local terms energy: -138.788893 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -378.574892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574892 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -121.497 Base-Backbone interact. energy: 0.236 local terms energy: -133.309164 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -37.565 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -372.257406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.257406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.257406 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.158 local terms energy: -133.011717 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -33.954 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -286.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.383805 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.469 local terms energy: -121.295498 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -279.446328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.446328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.446328 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -81.632 Base-Backbone interact. energy: 2.532 local terms energy: -103.937692 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -137.483790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.483790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.483790 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -50.194 Base-Backbone interact. energy: 3.032 local terms energy: -83.829374 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -135.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.036685 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.592 local terms energy: -86.493770 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -5.361 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -450.152065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.152065 (E_RNA) where: Base-Base interactions energy: -304.698 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.003 local terms energy: -145.450430 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -443.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962210 (E_RNA) where: Base-Base interactions energy: -301.848 where: short stacking energy: -129.626 Base-Backbone interact. energy: 1.768 local terms energy: -143.882045 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -42.184 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: 273 Temperature: 1.000000 Total energy: -418.439816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.439816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.439816 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -115.237 Base-Backbone interact. energy: -1.349 local terms energy: -136.399575 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -371.934266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934266 (E_RNA) where: Base-Base interactions energy: -252.264 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.677 local terms energy: -118.993148 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.100 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -398.539327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.539327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.539327 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -110.843 Base-Backbone interact. energy: -1.310 local terms energy: -129.338947 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -388.465410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.465410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.465410 (E_RNA) where: Base-Base interactions energy: -254.894 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.620 local terms energy: -132.951224 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -37.454 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -237.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.043225 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -78.490 Base-Backbone interact. energy: -0.154 local terms energy: -105.030313 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -271.600857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.600857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.600857 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.166 local terms energy: -117.241664 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -30.796 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -140.811758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.811758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.811758 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -48.670 Base-Backbone interact. energy: 0.003 local terms energy: -75.124185 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: 0.031 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -137.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.153402 (E_RNA) where: Base-Base interactions energy: -56.770 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.425 local terms energy: -79.958445 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -5.275 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -476.376443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.376443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.376443 (E_RNA) where: Base-Base interactions energy: -326.979 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.002 local terms energy: -149.394915 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -41.787 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -459.142005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142005 (E_RNA) where: Base-Base interactions energy: -318.568 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.708 local terms energy: -139.865649 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -417.755859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.755859 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.047 local terms energy: -135.518002 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -355.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348501 (E_RNA) where: Base-Base interactions energy: -232.950 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.132 local terms energy: -122.265878 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -20.068 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -392.370756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.370756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.370756 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.188 local terms energy: -130.296846 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -416.352908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.352908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.352908 (E_RNA) where: Base-Base interactions energy: -282.733 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.001 local terms energy: -133.618391 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.383 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -298.097428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.097428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.097428 (E_RNA) where: Base-Base interactions energy: -193.125 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.145 local terms energy: -104.827266 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: 0.635 tors. eta vs tors. theta energy: -28.357 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -238.844734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.844734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.844734 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -69.355 Base-Backbone interact. energy: -0.206 local terms energy: -89.964334 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -138.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.310718 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -32.297 Base-Backbone interact. energy: -0.028 local terms energy: -83.481921 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -121.078720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.078720 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.927 local terms energy: -81.994483 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -0.142 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -471.386838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.386838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.386838 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.242 local terms energy: -153.202288 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -442.327411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327411 (E_RNA) where: Base-Base interactions energy: -302.979 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.129 local terms energy: -139.219807 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -421.419473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.419473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.419473 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -127.302 Base-Backbone interact. energy: -1.036 local terms energy: -138.299418 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.390 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: 275 Temperature: 1.050000 Total energy: -409.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.539825 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -125.154 Base-Backbone interact. energy: 1.639 local terms energy: -144.320806 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -378.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534788 (E_RNA) where: Base-Base interactions energy: -251.246 where: short stacking energy: -119.510 Base-Backbone interact. energy: -0.053 local terms energy: -127.235221 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -375.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916634 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.540 local terms energy: -128.755219 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -301.912890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912890 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.111 local terms energy: -118.965374 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -22.629 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -256.955615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.955615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955615 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.634 local terms energy: -106.458559 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.415 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -154.499590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.499590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.499590 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -44.335 Base-Backbone interact. energy: 2.521 local terms energy: -87.687556 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -129.390840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.390840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.390840 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -51.695 Base-Backbone interact. energy: -0.176 local terms energy: -77.520225 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -442.504985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.504985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.504985 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -141.387 Base-Backbone interact. energy: -1.135 local terms energy: -142.732313 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -452.244122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.244122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.244122 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.210 local terms energy: -143.802244 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -42.221 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -412.276369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.276369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.276369 (E_RNA) where: Base-Base interactions energy: -278.750 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.098 local terms energy: -133.429080 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -405.776503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.776503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776503 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -133.008 Base-Backbone interact. energy: 3.075 local terms energy: -134.890167 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -370.311153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311153 (E_RNA) where: Base-Base interactions energy: -247.800 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.775 local terms energy: -121.735257 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.005 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -361.364514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.364514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.364514 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.206 local terms energy: -126.628027 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -272.870051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.870051 (E_RNA) where: Base-Base interactions energy: -168.070 where: short stacking energy: -70.392 Base-Backbone interact. energy: 0.459 local terms energy: -105.259053 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -17.229 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -281.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.347971 (E_RNA) where: Base-Base interactions energy: -184.280 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.133 local terms energy: -96.934933 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -273.945362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945362 (E_RNA) where: Base-Base interactions energy: -159.026 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.057 local terms energy: -114.862178 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -133.677531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.677531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.677531 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -44.147 Base-Backbone interact. energy: -1.560 local terms energy: -73.544682 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -459.973444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.973444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973444 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.237 local terms energy: -163.102181 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.417 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -463.648968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.648968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.648968 (E_RNA) where: Base-Base interactions energy: -320.986 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.057 local terms energy: -142.606414 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -413.727398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.727398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727398 (E_RNA) where: Base-Base interactions energy: -278.532 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.100 local terms energy: -135.095347 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -399.204932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.204932 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.009 local terms energy: -142.792923 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -406.237857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.237857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237857 (E_RNA) where: Base-Base interactions energy: -282.013 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.115 local terms energy: -124.110703 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -359.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726633 (E_RNA) where: Base-Base interactions energy: -230.746 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.058 local terms energy: -128.922805 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -292.535960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.535960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.535960 (E_RNA) where: Base-Base interactions energy: -185.139 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.159 local terms energy: -107.237666 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -281.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.200032 (E_RNA) where: Base-Base interactions energy: -171.464 where: short stacking energy: -72.095 Base-Backbone interact. energy: -1.794 local terms energy: -107.941955 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -276.169371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169371 (E_RNA) where: Base-Base interactions energy: -171.460 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.069 local terms energy: -104.640578 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -111.081273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.081273 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.553 local terms energy: -75.155308 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -3.289 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -454.984191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.984191 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.545 local terms energy: -145.782222 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -466.346469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.346469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346469 (E_RNA) where: Base-Base interactions energy: -328.084 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.416 local terms energy: -137.846584 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -410.237007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.237007 (E_RNA) where: Base-Base interactions energy: -279.629 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.065 local terms energy: -130.542424 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.520 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -399.259642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259642 (E_RNA) where: Base-Base interactions energy: -269.510 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.132 local terms energy: -129.617200 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.428 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -398.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.472108 (E_RNA) where: Base-Base interactions energy: -277.149 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.210 local terms energy: -121.112916 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -398.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.191564 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -115.510 Base-Backbone interact. energy: 0.304 local terms energy: -137.674146 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.769 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -300.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.238960 (E_RNA) where: Base-Base interactions energy: -183.581 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.116 local terms energy: -116.542025 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -267.663900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.663900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.663900 (E_RNA) where: Base-Base interactions energy: -168.323 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.302 local terms energy: -99.039749 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -265.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.615151 (E_RNA) where: Base-Base interactions energy: -161.759 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.757 local terms energy: -103.099048 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -123.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.655499 (E_RNA) where: Base-Base interactions energy: -45.054 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.332 local terms energy: -78.270017 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -449.510149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510149 (E_RNA) where: Base-Base interactions energy: -303.297 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.900 local terms energy: -145.313417 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.856 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -456.116326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.116326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116326 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.149 local terms energy: -136.750231 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -14.897 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -442.939217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.939217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.939217 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.007 local terms energy: -137.848291 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -393.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567598 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.641 local terms energy: -140.904343 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -367.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.271243 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.898 local terms energy: -130.205149 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -398.064924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.064924 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -119.887 Base-Backbone interact. energy: -1.362 local terms energy: -120.511586 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -294.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.198245 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.071 local terms energy: -94.585421 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -249.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795814 (E_RNA) where: Base-Base interactions energy: -148.590 where: short stacking energy: -68.851 Base-Backbone interact. energy: 1.028 local terms energy: -102.234168 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -191.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.434354 (E_RNA) where: Base-Base interactions energy: -104.889 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.458 local terms energy: -86.087455 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -124.432420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.432420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.432420 (E_RNA) where: Base-Base interactions energy: -43.555 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.411 local terms energy: -80.466575 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -450.538690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.538690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.538690 (E_RNA) where: Base-Base interactions energy: -311.152 where: short stacking energy: -135.455 Base-Backbone interact. energy: -1.002 local terms energy: -138.384797 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -43.115 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -462.100762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100762 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.321 local terms energy: -140.120874 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -455.829333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829333 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.015 local terms energy: -143.976087 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.439 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -394.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272628 (E_RNA) where: Base-Base interactions energy: -260.611 where: short stacking energy: -111.749 Base-Backbone interact. energy: 0.030 local terms energy: -133.691529 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -392.825829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825829 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.096 local terms energy: -130.075088 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -13.867 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -315.979217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.979217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.979217 (E_RNA) where: Base-Base interactions energy: -190.064 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.538 local terms energy: -125.376758 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -21.237 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -265.765350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.765350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765350 (E_RNA) where: Base-Base interactions energy: -159.947 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.476 local terms energy: -105.343006 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -289.498969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.498969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.498969 (E_RNA) where: Base-Base interactions energy: -186.928 where: short stacking energy: -83.477 Base-Backbone interact. energy: 0.424 local terms energy: -102.995099 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -198.242618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.242618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.242618 (E_RNA) where: Base-Base interactions energy: -105.024 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.403 local terms energy: -92.815478 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -135.184556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.184556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.184556 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -49.397 Base-Backbone interact. energy: -1.263 local terms energy: -69.498891 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -461.838201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.838201 (E_RNA) where: Base-Base interactions energy: -313.158 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.441 local terms energy: -148.238730 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.746 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -450.179815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.179815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.179815 (E_RNA) where: Base-Base interactions energy: -310.479 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.826 local terms energy: -138.875009 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.386 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -422.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.594786 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.037 local terms energy: -135.607134 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.807 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -404.508426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.508426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.508426 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.104 local terms energy: -144.906642 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -411.075421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.075421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.075421 (E_RNA) where: Base-Base interactions energy: -280.703 where: short stacking energy: -120.417 Base-Backbone interact. energy: 0.013 local terms energy: -130.385907 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -36.651 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -279.287071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.287071 (E_RNA) where: Base-Base interactions energy: -176.133 where: short stacking energy: -81.399 Base-Backbone interact. energy: 1.626 local terms energy: -104.780544 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -22.287 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -302.627287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.627287 (E_RNA) where: Base-Base interactions energy: -199.547 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.156 local terms energy: -102.924437 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -283.758049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.758049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758049 (E_RNA) where: Base-Base interactions energy: -171.286 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.163 local terms energy: -112.309343 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -146.912002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.912002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.912002 (E_RNA) where: Base-Base interactions energy: -64.336 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.680 local terms energy: -81.896947 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -121.992374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.992374 (E_RNA) where: Base-Base interactions energy: -54.137 where: short stacking energy: -47.553 Base-Backbone interact. energy: -0.230 local terms energy: -67.625630 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: 0.140 tors. eta vs tors. theta energy: -1.370 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -468.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.092456 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.732 local terms energy: -151.229522 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -449.937147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937147 (E_RNA) where: Base-Base interactions energy: -315.883 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.151 local terms energy: -133.902610 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -15.887 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: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -451.484461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.484461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484461 (E_RNA) where: Base-Base interactions energy: -314.866 where: short stacking energy: -132.920 Base-Backbone interact. energy: 0.001 local terms energy: -136.619680 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -383.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.751268 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.157 local terms energy: -123.662364 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -410.102669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.102669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102669 (E_RNA) where: Base-Base interactions energy: -279.040 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.137 local terms energy: -130.925702 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -33.994 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -297.669288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669288 (E_RNA) where: Base-Base interactions energy: -182.452 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.163 local terms energy: -115.053902 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -29.827 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -274.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829255 (E_RNA) where: Base-Base interactions energy: -164.178 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.868 local terms energy: -109.783000 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -22.444 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -330.346797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.346797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.346797 (E_RNA) where: Base-Base interactions energy: -219.776 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.079 local terms energy: -110.491519 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -25.876 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: 282 Temperature: 1.300000 Total energy: -135.425816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.425816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.425816 (E_RNA) where: Base-Base interactions energy: -53.146 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.136 local terms energy: -82.144118 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.943 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.727559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.727559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.727559 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.322 local terms energy: -85.235112 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -467.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.117428 (E_RNA) where: Base-Base interactions energy: -318.102 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.166 local terms energy: -148.849115 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -15.760 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -439.180687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.180687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.180687 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.013 local terms energy: -139.505174 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.397 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -438.594479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.594479 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.916 local terms energy: -139.455205 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -41.497 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -430.737903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.737903 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -123.984 Base-Backbone interact. energy: 0.695 local terms energy: -130.478315 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -376.261903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261903 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.345 local terms energy: -125.948565 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -32.016 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -287.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.237707 (E_RNA) where: Base-Base interactions energy: -169.874 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.115 local terms energy: -117.249137 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -258.302746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.302746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.302746 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.102 local terms energy: -106.018957 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -331.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.181289 (E_RNA) where: Base-Base interactions energy: -210.293 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.334 local terms energy: -120.553716 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -154.014602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.014602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.014602 (E_RNA) where: Base-Base interactions energy: -74.003 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.097 local terms energy: -79.914983 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -130.726016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.726016 (E_RNA) where: Base-Base interactions energy: -60.144 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.269 local terms energy: -70.312799 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -1.203 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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -465.255678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.255678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255678 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.010 local terms energy: -146.254288 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -454.351979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.351979 (E_RNA) where: Base-Base interactions energy: -303.569 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.202 local terms energy: -150.580655 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -42.835 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -439.779088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.779088 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -123.068 Base-Backbone interact. energy: 2.792 local terms energy: -140.303671 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -414.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.010419 (E_RNA) where: Base-Base interactions energy: -285.659 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.019 local terms energy: -128.332341 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -365.782587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.782587 (E_RNA) where: Base-Base interactions energy: -246.383 where: short stacking energy: -109.101 Base-Backbone interact. energy: -1.059 local terms energy: -118.340932 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -293.872452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.872452 (E_RNA) where: Base-Base interactions energy: -181.528 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.017 local terms energy: -112.327846 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -367.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094871 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.016 local terms energy: -129.430355 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -262.951323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.951323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.951323 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.141 local terms energy: -103.488919 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -152.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.943950 (E_RNA) where: Base-Base interactions energy: -74.240 where: short stacking energy: -58.840 Base-Backbone interact. energy: 1.403 local terms energy: -80.107506 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -138.701155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.701155 (E_RNA) where: Base-Base interactions energy: -63.665 where: short stacking energy: -42.895 Base-Backbone interact. energy: -0.719 local terms energy: -74.316810 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -465.641644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.641644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.641644 (E_RNA) where: Base-Base interactions energy: -324.163 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.404 local terms energy: -141.075074 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -441.360078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.360078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360078 (E_RNA) where: Base-Base interactions energy: -292.043 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.007 local terms energy: -149.309567 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -433.038733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.038733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038733 (E_RNA) where: Base-Base interactions energy: -293.196 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.657 local terms energy: -139.185774 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.798 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -378.877322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.877322 (E_RNA) where: Base-Base interactions energy: -260.048 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.334 local terms energy: -118.494630 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -29.906 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -409.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.151191 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.427 local terms energy: -123.125314 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -367.189523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189523 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.034 local terms energy: -116.561364 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -269.473521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.473521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.473521 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.493 local terms energy: -111.147524 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -279.073464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.073464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.073464 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.016 local terms energy: -112.883630 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -137.081521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.081521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.081521 (E_RNA) where: Base-Base interactions energy: -51.790 where: short stacking energy: -45.739 Base-Backbone interact. energy: 1.906 local terms energy: -87.197756 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -16.819 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: 285 Temperature: 1.350000 Total energy: -129.818894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.818894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.818894 (E_RNA) where: Base-Base interactions energy: -49.096 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.472 local terms energy: -80.250550 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -455.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606485 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.160 local terms energy: -149.322401 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.722 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -441.569928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.569928 (E_RNA) where: Base-Base interactions energy: -300.248 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.402 local terms energy: -140.919115 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.753 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -436.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.946656 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.398 local terms energy: -143.353941 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -420.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.703453 (E_RNA) where: Base-Base interactions energy: -284.195 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.918 local terms energy: -135.589707 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -409.970688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.970688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.970688 (E_RNA) where: Base-Base interactions energy: -284.379 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.897 local terms energy: -124.694323 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -367.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702165 (E_RNA) where: Base-Base interactions energy: -243.370 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.253 local terms energy: -124.078602 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -288.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.346512 (E_RNA) where: Base-Base interactions energy: -182.753 where: short stacking energy: -91.037 Base-Backbone interact. energy: 0.200 local terms energy: -105.793594 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -26.241 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -290.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.781172 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -82.684 Base-Backbone interact. energy: -1.654 local terms energy: -111.177966 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.834 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -156.145237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.145237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.145237 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -45.495 Base-Backbone interact. energy: -0.063 local terms energy: -92.817638 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -5.378 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -123.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261228 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -42.692 Base-Backbone interact. energy: 0.166 local terms energy: -76.442903 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -0.127 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -469.101464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101464 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -138.801 Base-Backbone interact. energy: 0.016 local terms energy: -152.865630 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.614 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -443.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047318 (E_RNA) where: Base-Base interactions energy: -297.490 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.390 local terms energy: -145.167095 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -432.326046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.326046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.326046 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.220 local terms energy: -135.901101 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.235 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -431.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541160 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.129 local terms energy: -137.942778 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -390.221473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.221473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.221473 (E_RNA) where: Base-Base interactions energy: -263.537 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.938 local terms energy: -125.747012 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -362.041250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.041250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.041250 (E_RNA) where: Base-Base interactions energy: -234.025 where: short stacking energy: -103.793 Base-Backbone interact. energy: -0.434 local terms energy: -127.581863 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -29.292 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -279.647833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.647833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.647833 (E_RNA) where: Base-Base interactions energy: -181.619 where: short stacking energy: -85.939 Base-Backbone interact. energy: 2.897 local terms energy: -100.925665 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -149.551861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.551861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.551861 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.415 local terms energy: -97.952161 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.538 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -302.831394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.831394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.831394 (E_RNA) where: Base-Base interactions energy: -188.080 where: short stacking energy: -84.800 Base-Backbone interact. energy: 0.047 local terms energy: -114.798295 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -24.344 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -135.578362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.578362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.578362 (E_RNA) where: Base-Base interactions energy: -51.589 where: short stacking energy: -41.170 Base-Backbone interact. energy: -1.393 local terms energy: -82.596338 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -461.007291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007291 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.111 local terms energy: -147.502127 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -43.811 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -461.974101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.974101 (E_RNA) where: Base-Base interactions energy: -313.785 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.006 local terms energy: -148.183522 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -441.072453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072453 (E_RNA) where: Base-Base interactions energy: -299.539 where: short stacking energy: -134.726 Base-Backbone interact. energy: 0.148 local terms energy: -141.682048 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.874 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -422.622961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.622961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.622961 (E_RNA) where: Base-Base interactions energy: -281.629 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.872 local terms energy: -140.122136 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -391.562953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.562953 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.967 local terms energy: -131.312435 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -379.996329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.996329 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.004 local terms energy: -122.199709 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.576 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -284.356496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.356496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.356496 (E_RNA) where: Base-Base interactions energy: -181.368 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.278 local terms energy: -102.710797 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -148.190069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.190069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.190069 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.239 local terms energy: -79.032300 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -303.191300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191300 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -93.535 Base-Backbone interact. energy: -0.343 local terms energy: -101.222095 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -0.445 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -142.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.531770 (E_RNA) where: Base-Base interactions energy: -59.688 where: short stacking energy: -31.976 Base-Backbone interact. energy: 0.409 local terms energy: -83.252408 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -454.348083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348083 (E_RNA) where: Base-Base interactions energy: -304.707 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.156 local terms energy: -149.484562 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -462.450428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450428 (E_RNA) where: Base-Base interactions energy: -313.677 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.355 local terms energy: -148.418055 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -434.815053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.815053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.815053 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.787 local terms energy: -136.326658 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -417.607489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.607489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.607489 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.418 local terms energy: -149.507721 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -405.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.325346 (E_RNA) where: Base-Base interactions energy: -270.487 where: short stacking energy: -120.015 Base-Backbone interact. energy: -0.071 local terms energy: -134.766968 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -288.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.660894 (E_RNA) where: Base-Base interactions energy: -170.551 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.162 local terms energy: -117.948572 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -368.988411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.988411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.988411 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.198 local terms energy: -119.590283 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -329.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159896 (E_RNA) where: Base-Base interactions energy: -203.516 where: short stacking energy: -88.850 Base-Backbone interact. energy: -1.106 local terms energy: -124.537479 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -24.157 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -145.252086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.252086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.252086 (E_RNA) where: Base-Base interactions energy: -54.798 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.221 local terms energy: -90.233456 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -131.939721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.939721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.939721 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.202 local terms energy: -71.212591 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -454.775948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.775948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.775948 (E_RNA) where: Base-Base interactions energy: -314.187 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.104 local terms energy: -140.485232 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -460.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.001853 (E_RNA) where: Base-Base interactions energy: -314.825 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.303 local terms energy: -144.874489 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.736 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -423.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.286069 (E_RNA) where: Base-Base interactions energy: -291.394 where: short stacking energy: -129.682 Base-Backbone interact. energy: -0.459 local terms energy: -131.432519 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.008 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -416.634595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.634595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.634595 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -121.384 Base-Backbone interact. energy: -1.350 local terms energy: -134.765401 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -37.799 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -395.903381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.903381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.903381 (E_RNA) where: Base-Base interactions energy: -264.919 where: short stacking energy: -129.948 Base-Backbone interact. energy: 0.842 local terms energy: -131.826652 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.882 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -289.602921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.602921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.602921 (E_RNA) where: Base-Base interactions energy: -174.042 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.153 local terms energy: -115.408206 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -360.135117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.135117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.135117 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -101.448 Base-Backbone interact. energy: 0.160 local terms energy: -127.103119 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -32.003 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: 290 Temperature: 1.250000 Total energy: -329.880929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880929 (E_RNA) where: Base-Base interactions energy: -217.613 where: short stacking energy: -86.983 Base-Backbone interact. energy: -2.097 local terms energy: -110.170732 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.072 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -151.021419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.021419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.021419 (E_RNA) where: Base-Base interactions energy: -78.296 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.604 local terms energy: -72.121923 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -126.327495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.327495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.327495 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.327 local terms energy: -81.484655 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: 4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -449.060200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.060200 (E_RNA) where: Base-Base interactions energy: -312.878 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.995 local terms energy: -135.187112 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -425.314722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.314722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.314722 (E_RNA) where: Base-Base interactions energy: -276.241 where: short stacking energy: -125.578 Base-Backbone interact. energy: 0.342 local terms energy: -149.415448 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -442.903854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.903854 (E_RNA) where: Base-Base interactions energy: -303.258 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.165 local terms energy: -139.480815 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -437.590263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.590263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590263 (E_RNA) where: Base-Base interactions energy: -287.428 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.073 local terms energy: -150.089489 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -417.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.934867 (E_RNA) where: Base-Base interactions energy: -283.129 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.013 local terms energy: -134.793311 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -39.608 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -362.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130393 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.136 local terms energy: -133.259548 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -29.477 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -287.705382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705382 (E_RNA) where: Base-Base interactions energy: -177.057 where: short stacking energy: -92.028 Base-Backbone interact. energy: 0.144 local terms energy: -110.792185 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -358.874635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.874635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874635 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -102.778 Base-Backbone interact. energy: 0.453 local terms energy: -131.186556 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -32.655 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -127.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.379566 (E_RNA) where: Base-Base interactions energy: -55.036 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.355 local terms energy: -71.988015 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -145.720429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.720429 (E_RNA) where: Base-Base interactions energy: -59.156 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.486 local terms energy: -86.078908 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -465.695404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.695404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695404 (E_RNA) where: Base-Base interactions energy: -316.805 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.119 local terms energy: -148.770934 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -429.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.244873 (E_RNA) where: Base-Base interactions energy: -301.892 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.343 local terms energy: -127.009766 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.979 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -446.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.474881 (E_RNA) where: Base-Base interactions energy: -301.442 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.044 local terms energy: -144.989109 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -435.136927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.136927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.136927 (E_RNA) where: Base-Base interactions energy: -301.781 where: short stacking energy: -127.828 Base-Backbone interact. energy: -1.163 local terms energy: -132.193511 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.218 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -380.363862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363862 (E_RNA) where: Base-Base interactions energy: -254.057 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.933 local terms energy: -125.374370 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -371.278097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.278097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.278097 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.416 local terms energy: -131.907138 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.695 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: 292 Temperature: 1.200000 Total energy: -376.895089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.895089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.895089 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.176 local terms energy: -107.708205 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -240.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.762656 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.108 local terms energy: -92.227427 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -14.113 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -146.285596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.285596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.285596 (E_RNA) where: Base-Base interactions energy: -57.438 where: short stacking energy: -49.648 Base-Backbone interact. energy: -1.036 local terms energy: -87.812503 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -6.775 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -127.513097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.513097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.513097 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.372 local terms energy: -78.372479 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -9.736 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -461.136230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.136230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.136230 (E_RNA) where: Base-Base interactions energy: -321.059 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.049 local terms energy: -140.028195 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -46.245 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -443.689401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.689401 (E_RNA) where: Base-Base interactions energy: -296.826 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.806 local terms energy: -146.056667 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -427.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.817227 (E_RNA) where: Base-Base interactions energy: -295.452 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.320 local terms energy: -132.045249 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.551 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -418.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.523456 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.612 local terms energy: -123.878422 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -398.748320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748320 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -128.496 Base-Backbone interact. energy: -1.075 local terms energy: -133.098691 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -408.197777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.197777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197777 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.506 local terms energy: -127.529038 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -363.178244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.178244 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.312 local terms energy: -119.584383 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -170.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.095220 (E_RNA) where: Base-Base interactions energy: -73.042 where: short stacking energy: -51.757 Base-Backbone interact. energy: 0.165 local terms energy: -97.217497 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -12.957 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -271.966814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.966814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.966814 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -74.310 Base-Backbone interact. energy: 0.074 local terms energy: -98.982832 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -20.220 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: 293 Temperature: 1.350000 Total energy: -119.873357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.873357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.873357 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -30.148 Base-Backbone interact. energy: 0.422 local terms energy: -80.200236 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -469.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367501 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -141.755 Base-Backbone interact. energy: 1.567 local terms energy: -152.044153 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -431.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826427 (E_RNA) where: Base-Base interactions energy: -295.031 where: short stacking energy: -118.828 Base-Backbone interact. energy: -1.257 local terms energy: -135.537938 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -37.715 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -417.838017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.838017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.838017 (E_RNA) where: Base-Base interactions energy: -280.511 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.057 local terms energy: -137.269600 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.182 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -411.666966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.666966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.666966 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.434 local terms energy: -129.266758 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -35.693 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -392.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.164966 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.271 local terms energy: -125.188046 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -372.849333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849333 (E_RNA) where: Base-Base interactions energy: -248.158 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.014 local terms energy: -124.676835 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -349.378086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.378086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.378086 (E_RNA) where: Base-Base interactions energy: -235.452 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.426 local terms energy: -113.500015 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -25.367 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -155.924945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.924945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.924945 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -44.322 Base-Backbone interact. energy: 0.548 local terms energy: -84.083158 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -280.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398350 (E_RNA) where: Base-Base interactions energy: -179.468 where: short stacking energy: -85.344 Base-Backbone interact. energy: -1.083 local terms energy: -99.846811 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -16.350 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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -119.800621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.800621 (E_RNA) where: Base-Base interactions energy: -51.139 where: short stacking energy: -39.767 Base-Backbone interact. energy: 0.214 local terms energy: -68.875757 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -466.524865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.524865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.524865 (E_RNA) where: Base-Base interactions energy: -313.786 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.276 local terms energy: -152.462767 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -433.665076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.665076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.665076 (E_RNA) where: Base-Base interactions energy: -290.281 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.060 local terms energy: -143.324153 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -427.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.479508 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.449 local terms energy: -141.420424 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -419.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.243335 (E_RNA) where: Base-Base interactions energy: -293.396 where: short stacking energy: -121.702 Base-Backbone interact. energy: -1.075 local terms energy: -124.772756 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -396.061365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.061365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061365 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.209 local terms energy: -129.273030 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -395.767926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767926 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -126.570 Base-Backbone interact. energy: 0.241 local terms energy: -133.365892 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -358.817487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.817487 (E_RNA) where: Base-Base interactions energy: -245.971 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.607 local terms energy: -112.239479 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -280.421574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.421574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.421574 (E_RNA) where: Base-Base interactions energy: -159.846 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.034 local terms energy: -120.541230 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -23.360 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -145.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.418925 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.375 local terms energy: -87.442001 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -133.821439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.821439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.821439 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.738 local terms energy: -88.840826 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.727 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -465.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836323 (E_RNA) where: Base-Base interactions energy: -313.610 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.103 local terms energy: -152.123402 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -443.486075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.486075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.486075 (E_RNA) where: Base-Base interactions energy: -299.918 where: short stacking energy: -126.908 Base-Backbone interact. energy: -0.360 local terms energy: -143.208055 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -419.205755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.205755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.205755 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.102 local terms energy: -139.880898 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -426.295949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.295949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.295949 (E_RNA) where: Base-Base interactions energy: -291.347 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.032 local terms energy: -134.917173 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -386.673359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673359 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.029 local terms energy: -126.906152 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -409.098214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.098214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.098214 (E_RNA) where: Base-Base interactions energy: -272.966 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.631 local terms energy: -135.501829 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -362.005689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.005689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.005689 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.267 local terms energy: -129.642497 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.820 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -270.986142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.986142 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.547 local terms energy: -99.832403 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -127.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.150987 (E_RNA) where: Base-Base interactions energy: -51.752 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.363 local terms energy: -75.035915 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -18.491 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -128.712923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.712923 (E_RNA) where: Base-Base interactions energy: -42.290 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.346 local terms energy: -86.077396 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -460.754899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.754899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754899 (E_RNA) where: Base-Base interactions energy: -312.609 where: short stacking energy: -136.854 Base-Backbone interact. energy: -1.044 local terms energy: -147.102457 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.492 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -453.197828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.197828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.197828 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.070 local terms energy: -136.255352 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -422.985002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.985002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.985002 (E_RNA) where: Base-Base interactions energy: -292.639 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.598 local terms energy: -129.748094 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -388.089096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.089096 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.306 local terms energy: -135.486907 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -30.009 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -412.417942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.417942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.417942 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.003 local terms energy: -140.895554 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.556 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -390.264613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.264613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.264613 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.609 local terms energy: -132.909968 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -351.967926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.967926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.967926 (E_RNA) where: Base-Base interactions energy: -229.547 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.197 local terms energy: -122.224264 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -285.708106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.708106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.708106 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -73.901 Base-Backbone interact. energy: 0.501 local terms energy: -112.192459 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -135.169694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.169694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.169694 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.405 local terms energy: -88.552413 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -131.724540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.724540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.724540 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.299 local terms energy: -92.683911 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -460.609081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.609081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.609081 (E_RNA) where: Base-Base interactions energy: -313.733 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.121 local terms energy: -146.755521 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -458.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.936141 (E_RNA) where: Base-Base interactions energy: -310.076 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.221 local terms energy: -148.638858 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -422.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.601837 (E_RNA) where: Base-Base interactions energy: -282.953 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.922 local terms energy: -138.726828 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -385.306586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.306586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.306586 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -111.706 Base-Backbone interact. energy: -1.514 local terms energy: -125.520761 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -415.995443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.995443 (E_RNA) where: Base-Base interactions energy: -285.656 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.347 local terms energy: -129.992264 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -419.109160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.109160 (E_RNA) where: Base-Base interactions energy: -285.823 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.434 local terms energy: -132.852164 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -343.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.887276 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.039 local terms energy: -119.865099 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -266.742444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.742444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.742444 (E_RNA) where: Base-Base interactions energy: -168.923 where: short stacking energy: -78.030 Base-Backbone interact. energy: -0.395 local terms energy: -97.424210 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -143.636738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.636738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.636738 (E_RNA) where: Base-Base interactions energy: -49.719 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.500 local terms energy: -93.418253 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -165.666012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666012 (E_RNA) where: Base-Base interactions energy: -102.318 where: short stacking energy: -46.926 Base-Backbone interact. energy: 1.380 local terms energy: -64.727589 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -467.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885074 (E_RNA) where: Base-Base interactions energy: -330.261 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.202 local terms energy: -137.421821 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.171 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -458.675932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.675932 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.046 local terms energy: -149.894624 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -429.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942017 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.017 local terms energy: -143.465500 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -420.176198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.176198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.176198 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -125.098 Base-Backbone interact. energy: -0.295 local terms energy: -133.147297 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -401.492384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.492384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.492384 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.289 local terms energy: -110.565269 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -31.091 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -413.703825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.703825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.703825 (E_RNA) where: Base-Base interactions energy: -284.482 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.354 local terms energy: -128.868240 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -330.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923016 (E_RNA) where: Base-Base interactions energy: -211.588 where: short stacking energy: -91.245 Base-Backbone interact. energy: -1.151 local terms energy: -118.184020 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -27.668 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -286.536034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.536034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536034 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.429 local terms energy: -113.408151 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -127.154610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.154610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.154610 (E_RNA) where: Base-Base interactions energy: -63.167 where: short stacking energy: -39.425 Base-Backbone interact. energy: 0.455 local terms energy: -64.443098 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -157.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.970915 (E_RNA) where: Base-Base interactions energy: -75.973 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.298 local terms energy: -81.699887 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -467.566667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.566667 (E_RNA) where: Base-Base interactions energy: -330.921 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.043 local terms energy: -136.602593 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -455.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666904 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -136.892 Base-Backbone interact. energy: -1.090 local terms energy: -134.167137 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.138 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -453.271268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.271268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.271268 (E_RNA) where: Base-Base interactions energy: -305.859 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.100 local terms energy: -147.312459 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -418.288499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.288499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288499 (E_RNA) where: Base-Base interactions energy: -286.085 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.025 local terms energy: -132.178393 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -417.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705453 (E_RNA) where: Base-Base interactions energy: -284.443 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.021 local terms energy: -133.241496 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -392.566870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566870 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -118.300 Base-Backbone interact. energy: 0.329 local terms energy: -124.750007 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -341.063384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.063384 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.388 local terms energy: -118.894082 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -279.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241421 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -64.590 Base-Backbone interact. energy: -1.344 local terms energy: -117.085706 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -145.647366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.647366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.647366 (E_RNA) where: Base-Base interactions energy: -59.210 where: short stacking energy: -58.858 Base-Backbone interact. energy: 0.855 local terms energy: -87.292368 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.217 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -125.813186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.813186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.813186 (E_RNA) where: Base-Base interactions energy: -51.200 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.239 local terms energy: -74.374173 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -463.782207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.782207 (E_RNA) where: Base-Base interactions energy: -318.983 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.048 local terms energy: -144.751065 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -468.203432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203432 (E_RNA) where: Base-Base interactions energy: -326.226 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.748 local terms energy: -141.229405 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -456.056402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.056402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.056402 (E_RNA) where: Base-Base interactions energy: -307.861 where: short stacking energy: -126.309 Base-Backbone interact. energy: -1.203 local terms energy: -146.992184 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.051 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -426.960315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.960315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.960315 (E_RNA) where: Base-Base interactions energy: -288.057 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.344 local terms energy: -138.558973 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -20.267 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -408.200864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.200864 (E_RNA) where: Base-Base interactions energy: -284.641 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.096 local terms energy: -123.463163 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -351.793259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.793259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.793259 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -102.251 Base-Backbone interact. energy: 1.849 local terms energy: -116.128935 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -373.619321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.619321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.619321 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.385 local terms energy: -126.488359 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -294.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.184513 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -76.403 Base-Backbone interact. energy: -1.648 local terms energy: -108.996304 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -149.269594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.269594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.269594 (E_RNA) where: Base-Base interactions energy: -59.808 where: short stacking energy: -55.673 Base-Backbone interact. energy: -0.195 local terms energy: -89.267249 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -119.751956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.751956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.751956 (E_RNA) where: Base-Base interactions energy: -66.326 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.230 local terms energy: -53.196196 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -470.879208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.879208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879208 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.172 local terms energy: -144.234885 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -443.204716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.204716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.204716 (E_RNA) where: Base-Base interactions energy: -304.154 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.741 local terms energy: -138.309477 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.920 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -427.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.019563 (E_RNA) where: Base-Base interactions energy: -284.249 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.385 local terms energy: -142.384838 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -415.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.981874 (E_RNA) where: Base-Base interactions energy: -272.622 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.756 local terms energy: -142.604148 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -345.996773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.996773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.996773 (E_RNA) where: Base-Base interactions energy: -224.497 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.415 local terms energy: -121.084995 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -388.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607671 (E_RNA) where: Base-Base interactions energy: -259.935 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.273 local terms energy: -128.399374 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -368.218882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.218882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.218882 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.223 local terms energy: -131.236968 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.415 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -280.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476846 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -78.578 Base-Backbone interact. energy: 1.803 local terms energy: -98.363532 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -19.327 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -127.543671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.543671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.543671 (E_RNA) where: Base-Base interactions energy: -48.872 where: short stacking energy: -45.582 Base-Backbone interact. energy: 1.005 local terms energy: -79.677080 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -134.292476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.292476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.292476 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -38.317 Base-Backbone interact. energy: -1.096 local terms energy: -69.394746 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -462.679548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679548 (E_RNA) where: Base-Base interactions energy: -313.023 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.001 local terms energy: -149.654827 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -456.003450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003450 (E_RNA) where: Base-Base interactions energy: -312.801 where: short stacking energy: -140.365 Base-Backbone interact. energy: 0.727 local terms energy: -143.928636 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -427.391441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.391441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391441 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.046 local terms energy: -143.581038 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -40.465 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -438.785321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.785321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.785321 (E_RNA) where: Base-Base interactions energy: -297.757 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.798 local terms energy: -140.230798 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -43.961 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: 303 Temperature: 1.100000 Total energy: -362.251092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251092 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.207 local terms energy: -118.725438 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.135 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -343.411594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.411594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411594 (E_RNA) where: Base-Base interactions energy: -236.586 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.169 local terms energy: -106.656373 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -336.987465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987465 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.539 local terms energy: -116.076464 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -280.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.665859 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.433 local terms energy: -115.493168 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -133.429982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.429982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.429982 (E_RNA) where: Base-Base interactions energy: -54.325 where: short stacking energy: -43.016 Base-Backbone interact. energy: 0.893 local terms energy: -79.997997 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -135.545000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545000 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.191 local terms energy: -86.671198 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -471.723468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.723468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.723468 (E_RNA) where: Base-Base interactions energy: -322.779 where: short stacking energy: -138.829 Base-Backbone interact. energy: 0.455 local terms energy: -149.399347 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -445.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.593026 (E_RNA) where: Base-Base interactions energy: -306.990 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.010 local terms energy: -138.593384 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -440.802829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.802829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.802829 (E_RNA) where: Base-Base interactions energy: -298.390 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.279 local terms energy: -142.134215 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -42.037 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -438.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.070736 (E_RNA) where: Base-Base interactions energy: -297.897 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.113 local terms energy: -140.060929 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -377.431158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.431158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.431158 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.114 local terms energy: -124.387020 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -346.298578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.298578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.298578 (E_RNA) where: Base-Base interactions energy: -227.383 where: short stacking energy: -106.786 Base-Backbone interact. energy: 1.403 local terms energy: -120.318990 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -321.607301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607301 (E_RNA) where: Base-Base interactions energy: -213.867 where: short stacking energy: -101.463 Base-Backbone interact. energy: -0.086 local terms energy: -107.654717 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -277.261387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.261387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.261387 (E_RNA) where: Base-Base interactions energy: -168.573 where: short stacking energy: -76.606 Base-Backbone interact. energy: 0.028 local terms energy: -108.716611 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -136.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.001284 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -50.988 Base-Backbone interact. energy: 1.465 local terms energy: -84.240166 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -123.006808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006808 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.369 local terms energy: -76.432961 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -458.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391646 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.060 local terms energy: -145.967983 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -457.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.506585 (E_RNA) where: Base-Base interactions energy: -316.474 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.061 local terms energy: -140.971224 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -43.291 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -445.431186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.431186 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.230 local terms energy: -137.495696 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.502 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -405.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.009677 (E_RNA) where: Base-Base interactions energy: -280.618 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.294 local terms energy: -124.097573 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -384.293752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.293752 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.288 local terms energy: -129.693638 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -32.008 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -333.099991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099991 (E_RNA) where: Base-Base interactions energy: -230.140 where: short stacking energy: -99.184 Base-Backbone interact. energy: -1.448 local terms energy: -101.511949 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -335.264528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.264528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264528 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.067 local terms energy: -119.393425 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -299.869534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.869534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.869534 (E_RNA) where: Base-Base interactions energy: -197.615 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.522 local terms energy: -101.732599 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -138.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.387584 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.389 local terms energy: -83.531368 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -2.581 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -115.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.542540 (E_RNA) where: Base-Base interactions energy: -39.488 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.458 local terms energy: -75.596708 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -461.971935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971935 (E_RNA) where: Base-Base interactions energy: -323.167 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.125 local terms energy: -138.680802 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -441.048776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.048776 (E_RNA) where: Base-Base interactions energy: -299.619 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.018 local terms energy: -141.411800 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -448.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.177158 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.422 local terms energy: -133.616168 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -401.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.149144 (E_RNA) where: Base-Base interactions energy: -267.862 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.261 local terms energy: -133.025549 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -386.856823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856823 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.260 local terms energy: -124.705850 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.421 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -363.365012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365012 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.915 local terms energy: -123.927739 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -339.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.156229 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.061 local terms energy: -130.824404 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -268.515418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.515418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.515418 (E_RNA) where: Base-Base interactions energy: -161.394 where: short stacking energy: -79.050 Base-Backbone interact. energy: 2.532 local terms energy: -109.652769 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -139.363568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.363568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.363568 (E_RNA) where: Base-Base interactions energy: -65.643 where: short stacking energy: -42.190 Base-Backbone interact. energy: -0.833 local terms energy: -72.887209 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -0.356 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -130.638177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.638177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.638177 (E_RNA) where: Base-Base interactions energy: -53.260 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.200 local terms energy: -77.178270 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -453.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.113848 (E_RNA) where: Base-Base interactions energy: -298.387 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.245 local terms energy: -154.481745 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -42.852 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -445.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483987 (E_RNA) where: Base-Base interactions energy: -311.420 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.119 local terms energy: -133.944650 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -444.772597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.772597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.772597 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.516 local terms energy: -141.211520 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -39.443 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -403.310606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.310606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310606 (E_RNA) where: Base-Base interactions energy: -260.772 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.001 local terms energy: -142.537703 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -412.699036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.699036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.699036 (E_RNA) where: Base-Base interactions energy: -277.765 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.028 local terms energy: -134.906036 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -368.292442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292442 (E_RNA) where: Base-Base interactions energy: -247.300 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.032 local terms energy: -120.960880 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -367.563220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.563220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.563220 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.282 local terms energy: -124.085566 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -238.735909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735909 (E_RNA) where: Base-Base interactions energy: -148.720 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.228 local terms energy: -89.787488 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -16.509 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -124.042762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.042762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.042762 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -45.228 Base-Backbone interact. energy: -1.954 local terms energy: -75.737233 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -134.134956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.134956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.134956 (E_RNA) where: Base-Base interactions energy: -56.174 where: short stacking energy: -46.981 Base-Backbone interact. energy: -1.096 local terms energy: -76.864821 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.712 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -467.662556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.662556 (E_RNA) where: Base-Base interactions energy: -334.600 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.111 local terms energy: -132.951190 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -427.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.433326 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.532 local terms energy: -118.001334 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -32.717 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -426.281732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.281732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.281732 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.094 local terms energy: -129.150181 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.588 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -417.596109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.596109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.596109 (E_RNA) where: Base-Base interactions energy: -293.243 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.140 local terms energy: -124.212875 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -421.204560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.204560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.204560 (E_RNA) where: Base-Base interactions energy: -278.401 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.765 local terms energy: -142.039342 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.696 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -359.491284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491284 (E_RNA) where: Base-Base interactions energy: -229.454 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.300 local terms energy: -129.736514 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -35.741 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -337.033170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.033170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.033170 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.245 local terms energy: -120.473673 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -218.439018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.439018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.439018 (E_RNA) where: Base-Base interactions energy: -113.359 where: short stacking energy: -49.923 Base-Backbone interact. energy: 0.434 local terms energy: -105.513992 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -138.367629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.367629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.367629 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -61.200 Base-Backbone interact. energy: -0.195 local terms energy: -76.972844 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -141.065251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.065251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.065251 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -50.172 Base-Backbone interact. energy: -0.294 local terms energy: -69.904704 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -1.932 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -466.894960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.894960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.894960 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.187 local terms energy: -136.693704 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -435.036356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036356 (E_RNA) where: Base-Base interactions energy: -288.415 where: short stacking energy: -116.857 Base-Backbone interact. energy: -1.175 local terms energy: -145.446144 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -437.364349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.364349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.364349 (E_RNA) where: Base-Base interactions energy: -293.146 where: short stacking energy: -130.407 Base-Backbone interact. energy: -0.583 local terms energy: -143.635434 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -411.749285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.749285 (E_RNA) where: Base-Base interactions energy: -285.733 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.152 local terms energy: -125.864061 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -404.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.778255 (E_RNA) where: Base-Base interactions energy: -277.957 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.089 local terms energy: -126.732820 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -31.673 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -342.050869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050869 (E_RNA) where: Base-Base interactions energy: -226.766 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.468 local terms energy: -114.816711 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -24.114 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -346.219969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.219969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219969 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.109 local terms energy: -124.423726 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.480 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -221.316963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.316963 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.325 local terms energy: -88.953848 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -146.758713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.758713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.758713 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.442 local terms energy: -97.080321 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -128.909383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.909383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.909383 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.483 local terms energy: -77.569115 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -468.009569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.009569 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.871 local terms energy: -143.448953 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -439.446677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.446677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.446677 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.013 local terms energy: -147.953445 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.402 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -450.693694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.693694 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -130.992 Base-Backbone interact. energy: -1.154 local terms energy: -132.280252 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -441.693953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693953 (E_RNA) where: Base-Base interactions energy: -310.784 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.074 local terms energy: -130.835872 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -371.983073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.983073 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -111.771 Base-Backbone interact. energy: -1.733 local terms energy: -120.069168 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -394.920464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.920464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.920464 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.062 local terms energy: -133.898390 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -25.275 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -327.661063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.661063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661063 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -101.928 Base-Backbone interact. energy: 0.768 local terms energy: -114.034530 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -206.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.737368 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -65.039 Base-Backbone interact. energy: 1.164 local terms energy: -90.702470 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -137.121687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.121687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.121687 (E_RNA) where: Base-Base interactions energy: -54.790 where: short stacking energy: -43.936 Base-Backbone interact. energy: -0.123 local terms energy: -82.207935 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -126.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.787895 (E_RNA) where: Base-Base interactions energy: -50.534 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.849 local terms energy: -75.405131 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -460.909956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.909956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.909956 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.127 local terms energy: -134.131838 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -47.410 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -452.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365048 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.331 local terms energy: -146.152262 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -422.043600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043600 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.009 local terms energy: -154.033482 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.505 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -417.409611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.409611 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -129.844 Base-Backbone interact. energy: 0.325 local terms energy: -124.826210 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -349.390866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.390866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.390866 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.259 local terms energy: -133.299576 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -31.138 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: 311 Temperature: 1.150000 Total energy: -366.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.518069 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.040 local terms energy: -118.709604 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -328.966678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966678 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.235 local terms energy: -111.762803 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -22.828 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -218.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516420 (E_RNA) where: Base-Base interactions energy: -117.423 where: short stacking energy: -59.709 Base-Backbone interact. energy: 1.271 local terms energy: -102.364639 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -164.777615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.777615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.777615 (E_RNA) where: Base-Base interactions energy: -83.100 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.390 local terms energy: -81.287911 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -118.699574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699574 (E_RNA) where: Base-Base interactions energy: -33.246 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.488 local terms energy: -84.966036 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -480.203641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203641 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.055 local terms energy: -146.346988 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -450.722034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.722034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722034 (E_RNA) where: Base-Base interactions energy: -316.485 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.176 local terms energy: -134.060722 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -404.671444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671444 (E_RNA) where: Base-Base interactions energy: -277.922 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.225 local terms energy: -126.524412 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -410.674821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.674821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.674821 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.086 local terms energy: -138.449345 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.629 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: 312 Temperature: 1.100000 Total energy: -402.010856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.010856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.010856 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.133 local terms energy: -140.581288 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -339.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.479021 (E_RNA) where: Base-Base interactions energy: -238.207 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.361 local terms energy: -100.910201 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -20.296 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -316.589717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.589717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.589717 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.232 local terms energy: -111.787580 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -288.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.173141 (E_RNA) where: Base-Base interactions energy: -178.177 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.423 local terms energy: -109.573243 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -148.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.022400 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.176 local terms energy: -95.462578 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -1.809 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -119.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.923838 (E_RNA) where: Base-Base interactions energy: -46.299 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.128 local terms energy: -73.496563 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -454.698343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.698343 (E_RNA) where: Base-Base interactions energy: -302.154 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.020 local terms energy: -152.525211 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -442.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.197064 (E_RNA) where: Base-Base interactions energy: -298.609 where: short stacking energy: -130.241 Base-Backbone interact. energy: -2.006 local terms energy: -141.582281 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.081 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -411.741849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.741849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741849 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -126.810 Base-Backbone interact. energy: 0.208 local terms energy: -131.824109 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -414.110276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.110276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.110276 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.019 local terms energy: -132.387660 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.067 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -381.035034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035034 (E_RNA) where: Base-Base interactions energy: -239.932 where: short stacking energy: -107.688 Base-Backbone interact. energy: -1.674 local terms energy: -139.429815 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -33.451 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -340.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687002 (E_RNA) where: Base-Base interactions energy: -220.854 where: short stacking energy: -102.156 Base-Backbone interact. energy: 0.425 local terms energy: -120.258880 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -323.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.356699 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -90.411 Base-Backbone interact. energy: 0.183 local terms energy: -112.257954 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -282.448683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.448683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.448683 (E_RNA) where: Base-Base interactions energy: -174.862 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.285 local terms energy: -107.301607 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -26.163 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -123.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.100329 (E_RNA) where: Base-Base interactions energy: -31.044 where: short stacking energy: -30.973 Base-Backbone interact. energy: -0.450 local terms energy: -91.605895 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -121.510599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.510599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.510599 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -32.170 Base-Backbone interact. energy: 0.769 local terms energy: -82.321043 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -452.488062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488062 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.239 local terms energy: -138.955358 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -446.898644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.898644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898644 (E_RNA) where: Base-Base interactions energy: -308.422 where: short stacking energy: -138.141 Base-Backbone interact. energy: -1.440 local terms energy: -137.035926 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -418.301734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301734 (E_RNA) where: Base-Base interactions energy: -286.320 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.465 local terms energy: -131.516922 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.937 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -425.949520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.949520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.949520 (E_RNA) where: Base-Base interactions energy: -292.400 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.206 local terms energy: -133.344215 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -356.154626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154626 (E_RNA) where: Base-Base interactions energy: -241.902 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.830 local terms energy: -113.422132 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -380.807990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.807990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.807990 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.494 local terms energy: -118.375231 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -312.643462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.643462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.643462 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.669 local terms energy: -96.753478 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -279.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.655956 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -83.346 Base-Backbone interact. energy: -1.084 local terms energy: -98.329968 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -147.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.220241 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -48.592 Base-Backbone interact. energy: 1.698 local terms energy: -84.427873 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -126.674488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674488 (E_RNA) where: Base-Base interactions energy: -40.254 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.443 local terms energy: -85.977288 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -468.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593594 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.397 local terms energy: -148.251908 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -442.384584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384584 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.316 local terms energy: -144.820612 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -437.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.907166 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.041 local terms energy: -126.883925 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -29.179 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -433.316039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316039 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.017 local terms energy: -142.363203 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -345.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.650149 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -111.271 Base-Backbone interact. energy: -0.802 local terms energy: -112.706105 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -25.426 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -398.266966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.266966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.266966 (E_RNA) where: Base-Base interactions energy: -275.166 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.648 local terms energy: -122.452832 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -31.828 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -315.224582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.224582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.224582 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -92.526 Base-Backbone interact. energy: -0.773 local terms energy: -116.994528 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -27.894 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -277.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.893124 (E_RNA) where: Base-Base interactions energy: -172.475 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.674 local terms energy: -104.744111 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -139.144777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.144777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.144777 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.427 local terms energy: -89.663687 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -117.698117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.698117 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -31.035 Base-Backbone interact. energy: -0.002 local terms energy: -77.060437 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -468.035887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.035887 (E_RNA) where: Base-Base interactions energy: -320.423 where: short stacking energy: -134.048 Base-Backbone interact. energy: 0.536 local terms energy: -148.148977 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -443.035167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.035167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035167 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.235 local terms energy: -135.766842 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -422.442019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.442019 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.009 local terms energy: -143.610802 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -412.522318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.522318 (E_RNA) where: Base-Base interactions energy: -285.292 where: short stacking energy: -122.771 Base-Backbone interact. energy: 2.702 local terms energy: -129.931406 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -397.916727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.916727 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.472 local terms energy: -124.361643 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -332.680140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.680140 (E_RNA) where: Base-Base interactions energy: -219.634 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.648 local terms energy: -112.398197 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -325.480953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.480953 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -95.770 Base-Backbone interact. energy: 0.813 local terms energy: -109.950108 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -277.987151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.987151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.987151 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -80.543 Base-Backbone interact. energy: 0.355 local terms energy: -109.680302 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -147.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.797629 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -48.248 Base-Backbone interact. energy: 1.036 local terms energy: -75.825453 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -124.894626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.894626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.894626 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.195 local terms energy: -76.198592 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -473.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864036 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.004 local terms energy: -149.481107 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -429.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.075181 (E_RNA) where: Base-Base interactions energy: -291.385 where: short stacking energy: -132.130 Base-Backbone interact. energy: -2.106 local terms energy: -135.584142 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.838 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -439.403960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.403960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.403960 (E_RNA) where: Base-Base interactions energy: -297.903 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.120 local terms energy: -141.380656 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -416.461066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.461066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.461066 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.153 local terms energy: -137.581267 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.345 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: 317 Temperature: 1.100000 Total energy: -385.948612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948612 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.414 local terms energy: -128.118992 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -311.289118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.289118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.289118 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.194 local terms energy: -111.769185 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -337.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.569591 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -95.567 Base-Backbone interact. energy: 0.228 local terms energy: -120.059022 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -26.084 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -261.865666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865666 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.674 local terms energy: -102.366834 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -131.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.378690 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -35.121 Base-Backbone interact. energy: -1.285 local terms energy: -83.896542 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -132.641310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641310 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -42.368 Base-Backbone interact. energy: -1.336 local terms energy: -81.820526 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -478.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232417 (E_RNA) where: Base-Base interactions energy: -319.379 where: short stacking energy: -138.699 Base-Backbone interact. energy: -0.421 local terms energy: -158.432072 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -447.326648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326648 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.675 local terms energy: -146.216032 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -435.539943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539943 (E_RNA) where: Base-Base interactions energy: -295.864 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.098 local terms energy: -139.577881 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -414.087004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.087004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.087004 (E_RNA) where: Base-Base interactions energy: -273.254 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.127 local terms energy: -140.706239 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -309.647528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.647528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.647528 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.396 local terms energy: -106.340641 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -18.976 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -389.098874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.098874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098874 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.149 local terms energy: -132.281530 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -342.641745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.641745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.641745 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.318 local terms energy: -121.691243 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -30.207 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -300.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.398472 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -78.970 Base-Backbone interact. energy: 0.488 local terms energy: -104.272056 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -21.903 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -143.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.562530 (E_RNA) where: Base-Base interactions energy: -55.610 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.226 local terms energy: -87.726680 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -150.374648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.374648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.374648 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.233 local terms energy: -84.098986 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -476.240560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.240560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.240560 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.754 local terms energy: -150.317568 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -449.715575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.715575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.715575 (E_RNA) where: Base-Base interactions energy: -303.635 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.003 local terms energy: -146.077908 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -42.042 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -434.499326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.499326 (E_RNA) where: Base-Base interactions energy: -294.419 where: short stacking energy: -139.918 Base-Backbone interact. energy: 0.348 local terms energy: -140.428930 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.348 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -430.629970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.629970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629970 (E_RNA) where: Base-Base interactions energy: -287.391 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.464 local terms energy: -142.774701 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -351.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088050 (E_RNA) where: Base-Base interactions energy: -217.661 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.550 local terms energy: -132.877398 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -33.522 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -381.292979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292979 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.484 local terms energy: -123.179963 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.830 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -329.838816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838816 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.030 local terms energy: -123.897684 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -306.174913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.174913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.174913 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.736 local terms energy: -114.085718 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -167.666405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.666405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.666405 (E_RNA) where: Base-Base interactions energy: -97.911 where: short stacking energy: -47.120 Base-Backbone interact. energy: -1.890 local terms energy: -67.864783 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -125.164089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.164089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.164089 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -45.413 Base-Backbone interact. energy: -1.280 local terms energy: -79.270744 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -456.957933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957933 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.413 local terms energy: -148.529165 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.877 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -448.198220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198220 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.302 local terms energy: -141.919256 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -424.890359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.890359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.890359 (E_RNA) where: Base-Base interactions energy: -282.447 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.001 local terms energy: -142.442023 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -436.541845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.541845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.541845 (E_RNA) where: Base-Base interactions energy: -298.419 where: short stacking energy: -129.588 Base-Backbone interact. energy: 1.641 local terms energy: -139.763611 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -398.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.684492 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.055 local terms energy: -139.031809 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -9.793 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -314.271770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271770 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -89.376 Base-Backbone interact. energy: 3.283 local terms energy: -122.955421 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -311.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.055565 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -78.206 Base-Backbone interact. energy: 0.039 local terms energy: -112.156860 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -332.393964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.393964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.393964 (E_RNA) where: Base-Base interactions energy: -224.347 where: short stacking energy: -87.336 Base-Backbone interact. energy: 0.025 local terms energy: -108.072023 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -131.951558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.951558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.951558 (E_RNA) where: Base-Base interactions energy: -47.693 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.805 local terms energy: -83.453436 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -126.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.205182 (E_RNA) where: Base-Base interactions energy: -59.548 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.311 local terms energy: -66.346146 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -450.412845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.412845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.412845 (E_RNA) where: Base-Base interactions energy: -309.173 where: short stacking energy: -128.706 Base-Backbone interact. energy: -0.634 local terms energy: -140.605698 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -448.962421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.962421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.962421 (E_RNA) where: Base-Base interactions energy: -303.816 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.150 local terms energy: -144.997220 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -424.128921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.128921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.128921 (E_RNA) where: Base-Base interactions energy: -281.836 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.081 local terms energy: -142.212819 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -389.936000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936000 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.074 local terms energy: -137.379614 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -411.748878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.748878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.748878 (E_RNA) where: Base-Base interactions energy: -276.412 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.009 local terms energy: -135.327676 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -316.358812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.358812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.358812 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -94.555 Base-Backbone interact. energy: 1.892 local terms energy: -129.324787 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -289.835842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835842 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.409 local terms energy: -97.043721 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -16.599 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -324.885548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.885548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.885548 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.534 local terms energy: -103.156169 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -145.323995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.323995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.323995 (E_RNA) where: Base-Base interactions energy: -48.542 where: short stacking energy: -48.542 Base-Backbone interact. energy: 1.060 local terms energy: -97.841166 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -132.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.433857 (E_RNA) where: Base-Base interactions energy: -59.599 where: short stacking energy: -31.863 Base-Backbone interact. energy: -1.191 local terms energy: -71.644385 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -4.180 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -470.611637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.611637 (E_RNA) where: Base-Base interactions energy: -324.672 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.783 local terms energy: -145.156892 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -45.389 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -459.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.131330 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.292 local terms energy: -137.689492 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -431.078925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078925 (E_RNA) where: Base-Base interactions energy: -291.960 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.239 local terms energy: -138.879373 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -404.926473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.926473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.926473 (E_RNA) where: Base-Base interactions energy: -268.445 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.078 local terms energy: -136.402786 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -409.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.265329 (E_RNA) where: Base-Base interactions energy: -269.845 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.015 local terms energy: -139.405094 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -331.903446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.903446 (E_RNA) where: Base-Base interactions energy: -207.488 where: short stacking energy: -103.875 Base-Backbone interact. energy: 2.172 local terms energy: -126.587343 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -314.010348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.010348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.010348 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.719 local terms energy: -106.059264 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -21.953 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -276.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.264250 (E_RNA) where: Base-Base interactions energy: -168.582 where: short stacking energy: -72.342 Base-Backbone interact. energy: -1.005 local terms energy: -106.677674 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -21.107 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: 322 Temperature: 1.300000 Total energy: -153.344588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344588 (E_RNA) where: Base-Base interactions energy: -82.587 where: short stacking energy: -69.052 Base-Backbone interact. energy: -1.486 local terms energy: -69.271751 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -2.339 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -132.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.003906 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -39.725 Base-Backbone interact. energy: -1.401 local terms energy: -81.672160 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: 7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -469.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304464 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.928 local terms energy: -138.494925 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -442.116158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.116158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.116158 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.467 local terms energy: -133.725621 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -40.968 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -435.457076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.457076 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.284 local terms energy: -138.014708 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -445.128338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.128338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128338 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -144.108 Base-Backbone interact. energy: 0.302 local terms energy: -134.593925 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -399.156340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.156340 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.209 local terms energy: -131.405835 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -34.752 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -326.088489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088489 (E_RNA) where: Base-Base interactions energy: -205.732 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.263 local terms energy: -120.092684 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -24.584 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -337.900097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.900097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.900097 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.134 local terms energy: -116.871641 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -25.418 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -268.067117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.067117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067117 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.251 local terms energy: -114.784756 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.101 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -138.944026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.944026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.944026 (E_RNA) where: Base-Base interactions energy: -64.166 where: short stacking energy: -53.073 Base-Backbone interact. energy: 0.512 local terms energy: -75.289671 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: 0.389 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -143.881064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.881064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881064 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.188 local terms energy: -90.069634 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -466.079179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.079179 (E_RNA) where: Base-Base interactions energy: -317.524 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.260 local terms energy: -148.295074 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -44.163 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -447.807300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807300 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.761 local terms energy: -136.633957 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -443.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900743 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.176 local terms energy: -136.272168 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -11.954 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -443.976792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976792 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.102 local terms energy: -136.155764 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -389.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813053 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -116.962 Base-Backbone interact. energy: 1.722 local terms energy: -130.094530 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.127 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -321.494320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.494320 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -100.664 Base-Backbone interact. energy: 0.555 local terms energy: -106.661641 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -23.779 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -347.656713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.656713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.656713 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.082 local terms energy: -107.477575 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -24.120 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -281.060041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.060041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.060041 (E_RNA) where: Base-Base interactions energy: -175.607 where: short stacking energy: -85.432 Base-Backbone interact. energy: -1.398 local terms energy: -104.055484 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -137.189608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.189608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.189608 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.493 local terms energy: -83.980404 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -128.672630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.672630 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.540 local terms energy: -81.581920 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -460.207288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207288 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.273 local terms energy: -151.788929 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -448.470056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470056 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.303 local terms energy: -151.317106 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -454.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.284058 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -130.071 Base-Backbone interact. energy: -0.050 local terms energy: -136.543561 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -433.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.771016 (E_RNA) where: Base-Base interactions energy: -313.461 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.058 local terms energy: -120.252257 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -395.096534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.096534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.096534 (E_RNA) where: Base-Base interactions energy: -267.514 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.305 local terms energy: -127.277182 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -340.999302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.999302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.999302 (E_RNA) where: Base-Base interactions energy: -224.064 where: short stacking energy: -99.472 Base-Backbone interact. energy: 0.317 local terms energy: -117.252405 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -25.774 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -313.282097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282097 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.499 local terms energy: -111.264619 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -274.194370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194370 (E_RNA) where: Base-Base interactions energy: -160.415 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.093 local terms energy: -113.686536 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -149.327333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.327333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.327333 (E_RNA) where: Base-Base interactions energy: -47.461 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.106 local terms energy: -101.760496 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -13.490 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: 325 Temperature: 1.350000 Total energy: -125.441147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.441147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.441147 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -27.874 Base-Backbone interact. energy: 0.518 local terms energy: -69.900682 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -469.425939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.425939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425939 (E_RNA) where: Base-Base interactions energy: -320.958 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.254 local terms energy: -148.213893 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.253 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -444.464262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.464262 (E_RNA) where: Base-Base interactions energy: -307.378 where: short stacking energy: -123.168 Base-Backbone interact. energy: -1.138 local terms energy: -135.948190 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -422.575308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.575308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.575308 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -126.570 Base-Backbone interact. energy: -1.426 local terms energy: -120.577708 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -442.935208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.935208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.935208 (E_RNA) where: Base-Base interactions energy: -301.685 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.114 local terms energy: -141.135908 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.579 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -383.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.542801 (E_RNA) where: Base-Base interactions energy: -257.116 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.683 local terms energy: -125.744315 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.219 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -334.587543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.587543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587543 (E_RNA) where: Base-Base interactions energy: -217.292 where: short stacking energy: -87.332 Base-Backbone interact. energy: -0.131 local terms energy: -117.164589 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -245.299744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.299744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.299744 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -57.472 Base-Backbone interact. energy: 1.453 local terms energy: -91.276758 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -292.247829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.247829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247829 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.071 local terms energy: -95.139741 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -143.288419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.288419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.288419 (E_RNA) where: Base-Base interactions energy: -59.678 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.751 local terms energy: -82.859913 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -127.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.763751 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -31.143 Base-Backbone interact. energy: 0.903 local terms energy: -90.219111 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.808 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: 327 Temperature: 0.900000 Total energy: -471.130133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130133 (E_RNA) where: Base-Base interactions energy: -319.754 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.110 local terms energy: -151.266463 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -435.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.257765 (E_RNA) where: Base-Base interactions energy: -294.460 where: short stacking energy: -126.543 Base-Backbone interact. energy: 1.453 local terms energy: -142.251125 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -432.296643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.296643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296643 (E_RNA) where: Base-Base interactions energy: -297.027 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.113 local terms energy: -135.157027 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -43.491 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -439.023960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.023960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.023960 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.157 local terms energy: -132.929308 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -392.345626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.345626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.345626 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.754 local terms energy: -123.822302 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.113 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -385.909632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909632 (E_RNA) where: Base-Base interactions energy: -261.463 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.309 local terms energy: -124.136869 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -227.094864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.094864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.094864 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -76.231 Base-Backbone interact. energy: 1.267 local terms energy: -78.759451 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -14.146 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -330.815194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.815194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.815194 (E_RNA) where: Base-Base interactions energy: -227.152 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.476 local terms energy: -103.187479 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.997 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -133.616542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.616542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.616542 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -43.643 Base-Backbone interact. energy: 0.738 local terms energy: -76.110362 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -3.571 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: 327 Temperature: 1.350000 Total energy: -129.750373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750373 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -35.902 Base-Backbone interact. energy: 0.577 local terms energy: -83.389643 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -441.312119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312119 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.404 local terms energy: -146.454825 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -42.358 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -464.262900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.262900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.262900 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.427 local terms energy: -146.750425 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -435.315643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.315643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.315643 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -127.459 Base-Backbone interact. energy: 1.132 local terms energy: -132.627550 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -36.445 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -403.569130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.569130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.569130 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.093 local terms energy: -139.401005 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -401.263559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.263559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.263559 (E_RNA) where: Base-Base interactions energy: -270.179 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.508 local terms energy: -130.576068 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.078 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -387.389751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.389751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389751 (E_RNA) where: Base-Base interactions energy: -259.593 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.008 local terms energy: -127.788900 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -342.705003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.705003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.705003 (E_RNA) where: Base-Base interactions energy: -230.188 where: short stacking energy: -113.596 Base-Backbone interact. energy: 0.505 local terms energy: -113.022032 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -203.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.423937 (E_RNA) where: Base-Base interactions energy: -118.586 where: short stacking energy: -61.624 Base-Backbone interact. energy: 0.894 local terms energy: -85.731750 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -149.181315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.181315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.181315 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.299 local terms energy: -100.355576 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -137.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782404 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.793 local terms energy: -81.967519 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -447.173535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.173535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.173535 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.032 local terms energy: -142.130626 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -454.810714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.810714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.810714 (E_RNA) where: Base-Base interactions energy: -306.160 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.472 local terms energy: -148.179111 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -429.100608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.100608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.100608 (E_RNA) where: Base-Base interactions energy: -290.738 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.186 local terms energy: -138.177227 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.748 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -416.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.265467 (E_RNA) where: Base-Base interactions energy: -272.328 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.664 local terms energy: -143.273755 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -418.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.650408 (E_RNA) where: Base-Base interactions energy: -280.947 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.429 local terms energy: -137.273693 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -369.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.521819 (E_RNA) where: Base-Base interactions energy: -250.145 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.144 local terms energy: -119.232651 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -384.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678765 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -121.565 Base-Backbone interact. energy: 1.443 local terms energy: -115.691709 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -11.751 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -222.194056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194056 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -59.501 Base-Backbone interact. energy: 0.256 local terms energy: -95.052203 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -137.461989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.461989 (E_RNA) where: Base-Base interactions energy: -60.924 where: short stacking energy: -57.088 Base-Backbone interact. energy: 0.226 local terms energy: -76.764385 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -126.308595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.308595 (E_RNA) where: Base-Base interactions energy: -47.717 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.403 local terms energy: -78.189446 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -459.664739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.664739 (E_RNA) where: Base-Base interactions energy: -315.050 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.555 local terms energy: -143.059105 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -441.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.556377 (E_RNA) where: Base-Base interactions energy: -308.156 where: short stacking energy: -132.728 Base-Backbone interact. energy: -1.052 local terms energy: -132.348185 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -435.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252283 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.312 local terms energy: -137.615021 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -41.079 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -428.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.191311 (E_RNA) where: Base-Base interactions energy: -288.235 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.188 local terms energy: -139.768007 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -385.596358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596358 (E_RNA) where: Base-Base interactions energy: -263.980 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.299 local terms energy: -121.317980 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.547 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: 330 Temperature: 1.150000 Total energy: -391.829263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.829263 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.604 local terms energy: -130.728883 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -358.466763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.466763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.466763 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.099 local terms energy: -119.395861 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -215.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.686829 (E_RNA) where: Base-Base interactions energy: -111.907 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.191 local terms energy: -103.589337 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -13.496 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -159.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.241831 (E_RNA) where: Base-Base interactions energy: -84.777 where: short stacking energy: -52.539 Base-Backbone interact. energy: -1.331 local terms energy: -73.133597 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -4.665 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -127.939524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.939524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.939524 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.330 local terms energy: -67.149542 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -4.428 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -456.068057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.068057 (E_RNA) where: Base-Base interactions energy: -317.074 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.902 local terms energy: -138.092104 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -41.652 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -447.807537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807537 (E_RNA) where: Base-Base interactions energy: -307.155 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.168 local terms energy: -140.483966 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -41.107 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -430.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.058351 (E_RNA) where: Base-Base interactions energy: -287.157 where: short stacking energy: -124.401 Base-Backbone interact. energy: 0.348 local terms energy: -143.249279 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -414.616764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.616764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.616764 (E_RNA) where: Base-Base interactions energy: -275.699 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.065 local terms energy: -138.853388 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.768 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -361.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607442 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -109.010 Base-Backbone interact. energy: 0.218 local terms energy: -113.756281 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -372.362846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.362846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.362846 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.414 local terms energy: -128.824407 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -346.969947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.969947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969947 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.511 local terms energy: -113.602736 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -147.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.523266 (E_RNA) where: Base-Base interactions energy: -76.864 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.243 local terms energy: -70.416214 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -10.309 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -129.527340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.527340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.527340 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -38.370 Base-Backbone interact. energy: 2.477 local terms energy: -80.842852 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -126.088546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.088546 (E_RNA) where: Base-Base interactions energy: -36.917 where: short stacking energy: -20.424 Base-Backbone interact. energy: -0.640 local terms energy: -88.532226 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -462.778093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.778093 (E_RNA) where: Base-Base interactions energy: -315.282 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.041 local terms energy: -147.455023 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -43.558 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: 332 Temperature: 0.950000 Total energy: -441.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.483614 (E_RNA) where: Base-Base interactions energy: -301.589 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.283 local terms energy: -139.612172 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -447.291958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.291958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.291958 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -138.673 Base-Backbone interact. energy: 1.307 local terms energy: -142.116205 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -397.746434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.746434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.746434 (E_RNA) where: Base-Base interactions energy: -266.979 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.248 local terms energy: -130.519064 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.110 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -365.092591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.092591 (E_RNA) where: Base-Base interactions energy: -250.003 where: short stacking energy: -103.819 Base-Backbone interact. energy: -1.927 local terms energy: -113.162864 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -373.351451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.351451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.351451 (E_RNA) where: Base-Base interactions energy: -237.077 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.909 local terms energy: -135.365242 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -37.072 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -305.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727017 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.090 local terms energy: -119.682683 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -148.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.413397 (E_RNA) where: Base-Base interactions energy: -53.746 where: short stacking energy: -53.069 Base-Backbone interact. energy: 0.808 local terms energy: -95.475192 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -132.511532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.511532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.511532 (E_RNA) where: Base-Base interactions energy: -40.519 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.241 local terms energy: -91.751418 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -9.274 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -133.269297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.269297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.269297 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.186 local terms energy: -82.541205 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -448.054105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.054105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054105 (E_RNA) where: Base-Base interactions energy: -305.755 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.055 local terms energy: -142.244273 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -42.231 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -456.017038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.017038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017038 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.104 local terms energy: -155.977191 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -438.442604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.442604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.442604 (E_RNA) where: Base-Base interactions energy: -296.579 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.054 local terms energy: -141.809852 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -425.454119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.454119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.454119 (E_RNA) where: Base-Base interactions energy: -280.934 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.504 local terms energy: -144.016528 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -378.409246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409246 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -114.768 Base-Backbone interact. energy: 1.188 local terms energy: -118.998653 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -370.045398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.045398 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.746 local terms energy: -126.160039 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -312.186304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.186304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.186304 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.610 local terms energy: -112.713053 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -141.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.743843 (E_RNA) where: Base-Base interactions energy: -60.269 where: short stacking energy: -54.607 Base-Backbone interact. energy: 1.969 local terms energy: -83.444012 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -171.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.577913 (E_RNA) where: Base-Base interactions energy: -91.117 where: short stacking energy: -45.759 Base-Backbone interact. energy: 1.268 local terms energy: -81.729172 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -138.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.177302 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -54.076 Base-Backbone interact. energy: -1.027 local terms energy: -75.976644 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -14.394 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -458.548238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.548238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.548238 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.138 local terms energy: -150.589715 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -443.063371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.063371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.063371 (E_RNA) where: Base-Base interactions energy: -299.204 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.364 local terms energy: -143.495834 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -449.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687465 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.361 local terms energy: -146.123729 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -433.036354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.036354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036354 (E_RNA) where: Base-Base interactions energy: -297.100 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.138 local terms energy: -135.799111 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -369.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912102 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -95.017 Base-Backbone interact. energy: -1.474 local terms energy: -117.823902 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -371.295421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.295421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.295421 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -107.389 Base-Backbone interact. energy: -0.173 local terms energy: -123.096596 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -302.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649929 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -85.961 Base-Backbone interact. energy: 0.726 local terms energy: -112.721072 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -29.058 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -163.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.592512 (E_RNA) where: Base-Base interactions energy: -74.346 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.236 local terms energy: -89.010250 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -131.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.685308 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.654 local terms energy: -81.111216 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -125.918731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.918731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.918731 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -30.948 Base-Backbone interact. energy: 2.016 local terms energy: -82.426886 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 3.454 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -461.971778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971778 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.337 local terms energy: -153.232486 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -439.160025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.160025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160025 (E_RNA) where: Base-Base interactions energy: -300.490 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.075 local terms energy: -138.594346 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -454.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.428770 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.824 local terms energy: -138.973971 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -13.241 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -417.508504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.508504 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -138.469 Base-Backbone interact. energy: 0.377 local terms energy: -130.453804 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.942 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -361.019762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.019762 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.349 local terms energy: -129.619570 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.280 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -383.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.514934 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.024 local terms energy: -127.711316 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.711 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -312.382099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.382099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382099 (E_RNA) where: Base-Base interactions energy: -201.597 where: short stacking energy: -101.332 Base-Backbone interact. energy: 0.130 local terms energy: -110.915531 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -158.653486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.653486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.653486 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -42.723 Base-Backbone interact. energy: 1.455 local terms energy: -87.781477 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -136.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103122 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.270 local terms energy: -75.841762 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -131.963942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.963942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.963942 (E_RNA) where: Base-Base interactions energy: -58.911 where: short stacking energy: -36.215 Base-Backbone interact. energy: -0.914 local terms energy: -72.139248 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -459.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.661382 (E_RNA) where: Base-Base interactions energy: -310.611 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.994 local terms energy: -148.056412 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -458.802229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802229 (E_RNA) where: Base-Base interactions energy: -318.123 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.390 local terms energy: -140.288725 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -447.133409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.133409 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -123.844 Base-Backbone interact. energy: 0.181 local terms energy: -135.348417 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -410.532156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.532156 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.138 local terms energy: -137.532102 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.380 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: 336 Temperature: 1.100000 Total energy: -376.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100011 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.236 local terms energy: -122.499376 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -361.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231332 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -111.127 Base-Backbone interact. energy: 0.123 local terms energy: -124.251749 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -30.390 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -292.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918784 (E_RNA) where: Base-Base interactions energy: -187.413 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.284 local terms energy: -105.222361 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -142.361405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.361405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.361405 (E_RNA) where: Base-Base interactions energy: -43.327 where: short stacking energy: -43.327 Base-Backbone interact. energy: 0.150 local terms energy: -99.184573 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -5.301 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -134.269972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.269972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.269972 (E_RNA) where: Base-Base interactions energy: -46.915 where: short stacking energy: -30.182 Base-Backbone interact. energy: 0.615 local terms energy: -87.970221 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -4.052 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: 336 Temperature: 1.350000 Total energy: -122.220478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.220478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.220478 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -36.283 Base-Backbone interact. energy: 0.014 local terms energy: -73.626508 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -443.543173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543173 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.311 local terms energy: -137.498230 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -453.578810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.578810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.578810 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.116 local terms energy: -147.322048 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -16.566 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -454.359984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.359984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.359984 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.926 local terms energy: -153.318871 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -393.640986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.640986 (E_RNA) where: Base-Base interactions energy: -272.055 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.378 local terms energy: -121.208082 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -422.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.929722 (E_RNA) where: Base-Base interactions energy: -284.944 where: short stacking energy: -127.361 Base-Backbone interact. energy: -2.006 local terms energy: -135.979747 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -379.596288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596288 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.099 local terms energy: -124.120591 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -291.395252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.395252 (E_RNA) where: Base-Base interactions energy: -173.671 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.207 local terms energy: -117.517589 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -17.661 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -144.204829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.204829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.204829 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -44.028 Base-Backbone interact. energy: 0.295 local terms energy: -93.266110 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.788 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -138.348693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.348693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.348693 (E_RNA) where: Base-Base interactions energy: -52.779 where: short stacking energy: -38.427 Base-Backbone interact. energy: -1.470 local terms energy: -84.099302 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -126.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.580073 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -41.318 Base-Backbone interact. energy: 1.857 local terms energy: -80.577245 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -468.396507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.396507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.396507 (E_RNA) where: Base-Base interactions energy: -321.279 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.161 local terms energy: -146.956119 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -462.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.442405 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.423 local terms energy: -149.538715 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -443.590437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.590437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.590437 (E_RNA) where: Base-Base interactions energy: -298.070 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.064 local terms energy: -145.456310 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -393.845319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.845319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845319 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.570 local terms energy: -133.531766 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -393.626205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626205 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.319 local terms energy: -130.624012 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.846 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -418.519119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.519119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.519119 (E_RNA) where: Base-Base interactions energy: -284.452 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.419 local terms energy: -133.648087 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -289.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.616518 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.226 local terms energy: -104.340631 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -20.084 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -146.677293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.677293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.677293 (E_RNA) where: Base-Base interactions energy: -47.964 where: short stacking energy: -44.734 Base-Backbone interact. energy: -0.192 local terms energy: -98.521326 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -132.348650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.348650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.348650 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.237 local terms energy: -86.714684 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.610 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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -126.726652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.726652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.726652 (E_RNA) where: Base-Base interactions energy: -46.643 where: short stacking energy: -41.844 Base-Backbone interact. energy: 0.417 local terms energy: -80.500721 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -4.232 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -454.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918509 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.021 local terms energy: -141.975121 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -462.166567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.166567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.166567 (E_RNA) where: Base-Base interactions energy: -319.485 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.007 local terms energy: -142.674661 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -45.701 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -443.564190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.564190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.564190 (E_RNA) where: Base-Base interactions energy: -297.475 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.534 local terms energy: -145.555449 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -382.941743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.941743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.941743 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.201 local terms energy: -124.216211 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -388.418947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.418947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.418947 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -120.166 Base-Backbone interact. energy: -1.016 local terms energy: -129.512111 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -383.852376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.852376 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.042 local terms energy: -124.292919 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.558 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -269.282118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.282118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.282118 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.750 local terms energy: -82.211343 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: 1.050 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -142.199436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.199436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.199436 (E_RNA) where: Base-Base interactions energy: -63.731 where: short stacking energy: -57.560 Base-Backbone interact. energy: 1.245 local terms energy: -79.712987 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -129.980055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.980055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.980055 (E_RNA) where: Base-Base interactions energy: -51.519 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.344 local terms energy: -78.116238 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -117.306360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.306360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.306360 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.213 local terms energy: -79.234529 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -472.254433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.254433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254433 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.006 local terms energy: -147.982695 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -455.543529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.543529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.543529 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.519 local terms energy: -138.173417 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -433.429946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.429946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429946 (E_RNA) where: Base-Base interactions energy: -301.524 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.037 local terms energy: -131.869245 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -403.496360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.496360 (E_RNA) where: Base-Base interactions energy: -257.525 where: short stacking energy: -108.078 Base-Backbone interact. energy: -0.607 local terms energy: -145.364267 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -33.831 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -388.119533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.119533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119533 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.402 local terms energy: -127.529825 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -381.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.764439 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.470 local terms energy: -128.015493 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -29.335 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -284.407521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.407521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.407521 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.222 local terms energy: -120.324893 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -24.846 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: 340 Temperature: 1.250000 Total energy: -136.999365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999365 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -47.026 Base-Backbone interact. energy: 0.172 local terms energy: -84.745658 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -4.772 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: 340 Temperature: 1.300000 Total energy: -139.037396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.037396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.037396 (E_RNA) where: Base-Base interactions energy: -55.846 where: short stacking energy: -48.553 Base-Backbone interact. energy: 1.781 local terms energy: -84.972528 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -8.975 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -135.092615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.092615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.092615 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -46.817 Base-Backbone interact. energy: -0.476 local terms energy: -76.417740 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -451.183929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.183929 (E_RNA) where: Base-Base interactions energy: -314.944 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.136 local terms energy: -136.103982 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.997 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -454.757590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.757590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757590 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.010 local terms energy: -150.222910 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -460.020409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.020409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.020409 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.048 local terms energy: -144.580638 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -403.088072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088072 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.053 local terms energy: -125.529157 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.191 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -389.514334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514334 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.720 local terms energy: -121.167961 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -31.587 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -385.421023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421023 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.192 local terms energy: -128.421599 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -32.343 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -303.629726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.629726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.629726 (E_RNA) where: Base-Base interactions energy: -205.173 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.352 local terms energy: -98.104569 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -20.520 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -153.667087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.667087 (E_RNA) where: Base-Base interactions energy: -57.006 where: short stacking energy: -36.919 Base-Backbone interact. energy: 0.865 local terms energy: -97.526083 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -138.753506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.753506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.753506 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -50.116 Base-Backbone interact. energy: 1.642 local terms energy: -70.619294 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.725 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -121.201618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.201618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.201618 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -34.204 Base-Backbone interact. energy: 0.238 local terms energy: -85.453484 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -465.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471619 (E_RNA) where: Base-Base interactions energy: -313.677 where: short stacking energy: -140.883 Base-Backbone interact. energy: -0.027 local terms energy: -151.767262 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -444.273495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.273495 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.024 local terms energy: -149.127633 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.069 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -422.879596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.879596 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.331 local terms energy: -137.956738 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -407.205267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.205267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.205267 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.031 local terms energy: -139.841803 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.142 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -397.239052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.239052 (E_RNA) where: Base-Base interactions energy: -262.752 where: short stacking energy: -115.690 Base-Backbone interact. energy: -1.915 local terms energy: -132.571826 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -377.100270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.100270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.100270 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -111.983 Base-Backbone interact. energy: 0.263 local terms energy: -111.967452 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -30.362 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -282.942414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.942414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.942414 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.203 local terms energy: -121.748980 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -142.202085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.202085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.202085 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.976 local terms energy: -89.904416 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.255 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -146.233801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.233801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.233801 (E_RNA) where: Base-Base interactions energy: -47.672 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.761 local terms energy: -97.800799 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -125.384815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.384815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.384815 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -41.145 Base-Backbone interact. energy: -0.018 local terms energy: -80.657587 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -469.705912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.705912 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.158 local terms energy: -148.523460 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -454.492634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.492634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.492634 (E_RNA) where: Base-Base interactions energy: -311.464 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.025 local terms energy: -143.004204 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.344 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -425.159996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.159996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159996 (E_RNA) where: Base-Base interactions energy: -295.265 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.071 local terms energy: -129.823603 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.493 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -391.534284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.534284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.534284 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.318 local terms energy: -127.798811 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -33.497 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -383.794549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.794549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.794549 (E_RNA) where: Base-Base interactions energy: -254.167 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.139 local terms energy: -129.488900 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.174 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -384.194075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.194075 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.657 local terms energy: -122.026712 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -31.236 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -280.876770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.876770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.876770 (E_RNA) where: Base-Base interactions energy: -169.301 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.545 local terms energy: -111.030506 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -17.534 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -139.838259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.838259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.838259 (E_RNA) where: Base-Base interactions energy: -53.359 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.788 local terms energy: -85.691030 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: 0.782 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: 343 Temperature: 1.300000 Total energy: -142.230154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.230154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.230154 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.034 local terms energy: -91.822059 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.076 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -129.487208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.487208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.487208 (E_RNA) where: Base-Base interactions energy: -47.419 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.370 local terms energy: -81.697801 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -463.478392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.478392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.478392 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.287 local terms energy: -146.564235 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.038 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -456.724675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.724675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724675 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.723 local terms energy: -142.427263 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -410.529499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.529499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.529499 (E_RNA) where: Base-Base interactions energy: -285.254 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.060 local terms energy: -125.216108 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -413.650568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.650568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.650568 (E_RNA) where: Base-Base interactions energy: -283.129 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.187 local terms energy: -130.335004 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -390.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.648802 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.472 local terms energy: -126.558447 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -363.192143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.192143 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.151 local terms energy: -122.401195 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -260.600952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.600952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.600952 (E_RNA) where: Base-Base interactions energy: -147.941 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.093 local terms energy: -112.567291 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -15.684 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -159.287707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.287707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.287707 (E_RNA) where: Base-Base interactions energy: -67.363 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.166 local terms energy: -91.758580 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.791 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -123.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708262 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.012 local terms energy: -86.072047 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -130.486714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486714 (E_RNA) where: Base-Base interactions energy: -57.751 where: short stacking energy: -44.423 Base-Backbone interact. energy: -1.554 local terms energy: -71.180982 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: 0.233 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -465.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.474164 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.448 local terms energy: -145.224673 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -463.512598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.512598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.512598 (E_RNA) where: Base-Base interactions energy: -324.773 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.083 local terms energy: -138.655686 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -45.872 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: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -416.315253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.315253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315253 (E_RNA) where: Base-Base interactions energy: -282.359 where: short stacking energy: -122.431 Base-Backbone interact. energy: 0.652 local terms energy: -134.607957 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -402.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.148861 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.866 local terms energy: -143.945918 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -409.858185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.858185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.858185 (E_RNA) where: Base-Base interactions energy: -280.784 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.122 local terms energy: -128.952151 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.106 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -340.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.337216 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.416 local terms energy: -116.440082 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -279.551233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551233 (E_RNA) where: Base-Base interactions energy: -179.365 where: short stacking energy: -84.996 Base-Backbone interact. energy: 0.091 local terms energy: -100.277795 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -156.346403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.346403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.346403 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.538 local terms energy: -92.027758 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -12.067 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: 345 Temperature: 1.300000 Total energy: -142.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.906429 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -48.678 Base-Backbone interact. energy: -0.120 local terms energy: -80.004616 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -143.301462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.301462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.301462 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.523 local terms energy: -91.010249 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -460.379363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.379363 (E_RNA) where: Base-Base interactions energy: -312.145 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.020 local terms energy: -148.214590 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -431.104102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.104102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.104102 (E_RNA) where: Base-Base interactions energy: -290.347 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.951 local terms energy: -139.805512 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.065 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -409.361468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.361468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.361468 (E_RNA) where: Base-Base interactions energy: -278.944 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.288 local terms energy: -130.129646 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.525 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -412.318382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.318382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.318382 (E_RNA) where: Base-Base interactions energy: -278.734 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.180 local terms energy: -133.404483 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -400.272834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272834 (E_RNA) where: Base-Base interactions energy: -275.767 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.233 local terms energy: -124.273397 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -34.140 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: 346 Temperature: 1.150000 Total energy: -389.920454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.920454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920454 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.005 local terms energy: -126.102321 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -278.583223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.583223 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.228 local terms energy: -110.391901 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.912 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -179.736913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.736913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.736913 (E_RNA) where: Base-Base interactions energy: -88.027 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.486 local terms energy: -91.223793 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: 1.585 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -150.219783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.219783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.219783 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -42.580 Base-Backbone interact. energy: -0.017 local terms energy: -84.846767 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -121.190195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.190195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.190195 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -41.743 Base-Backbone interact. energy: 0.019 local terms energy: -79.466482 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -5.984 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -467.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918871 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.044 local terms energy: -147.339333 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -45.008 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -428.639517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.639517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.639517 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.865 local terms energy: -144.774630 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -438.507720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.507720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507720 (E_RNA) where: Base-Base interactions energy: -294.616 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.092 local terms energy: -143.800174 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -42.547 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -398.120267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.120267 (E_RNA) where: Base-Base interactions energy: -275.453 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.260 local terms energy: -122.407915 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.141 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -369.214942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.214942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.214942 (E_RNA) where: Base-Base interactions energy: -246.509 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.168 local terms energy: -122.537426 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -378.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.263756 (E_RNA) where: Base-Base interactions energy: -243.391 where: short stacking energy: -106.518 Base-Backbone interact. energy: 0.405 local terms energy: -135.277739 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -286.980347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980347 (E_RNA) where: Base-Base interactions energy: -192.179 where: short stacking energy: -78.167 Base-Backbone interact. energy: -2.349 local terms energy: -92.452477 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -139.631016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.631016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.631016 (E_RNA) where: Base-Base interactions energy: -62.606 where: short stacking energy: -58.896 Base-Backbone interact. energy: 0.485 local terms energy: -77.510903 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -127.971294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.971294 (E_RNA) where: Base-Base interactions energy: -50.452 where: short stacking energy: -38.246 Base-Backbone interact. energy: -1.141 local terms energy: -76.378276 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 7.938 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: 347 Temperature: 1.350000 Total energy: -129.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.092499 (E_RNA) where: Base-Base interactions energy: -45.643 where: short stacking energy: -37.590 Base-Backbone interact. energy: 0.025 local terms energy: -83.474352 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -470.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.235861 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -148.322 Base-Backbone interact. energy: 0.368 local terms energy: -145.396467 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -431.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.149754 (E_RNA) where: Base-Base interactions energy: -286.971 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.379 local terms energy: -143.799866 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -419.162229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.162229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.162229 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.224 local terms energy: -137.379823 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -433.138374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.138374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.138374 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -135.349 Base-Backbone interact. energy: 0.363 local terms energy: -126.031587 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -381.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781286 (E_RNA) where: Base-Base interactions energy: -252.451 where: short stacking energy: -112.929 Base-Backbone interact. energy: 2.020 local terms energy: -131.350591 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -34.689 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -363.676623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.676623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.676623 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -108.369 Base-Backbone interact. energy: 0.720 local terms energy: -128.986433 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -286.184168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.184168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.184168 (E_RNA) where: Base-Base interactions energy: -184.352 where: short stacking energy: -78.358 Base-Backbone interact. energy: 1.581 local terms energy: -103.412700 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -144.124565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.124565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.124565 (E_RNA) where: Base-Base interactions energy: -61.183 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.193 local terms energy: -82.748628 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -9.327 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -143.119700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.119700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.119700 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.258 local terms energy: -93.778050 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -118.653734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.653734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.653734 (E_RNA) where: Base-Base interactions energy: -43.349 where: short stacking energy: -29.670 Base-Backbone interact. energy: 0.774 local terms energy: -76.078877 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.131 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -463.704105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.704105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704105 (E_RNA) where: Base-Base interactions energy: -323.824 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.172 local terms energy: -139.707189 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -44.862 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -437.633705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.633705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.633705 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -121.665 Base-Backbone interact. energy: 0.758 local terms energy: -137.806496 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -439.537062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.537062 (E_RNA) where: Base-Base interactions energy: -306.639 where: short stacking energy: -128.517 Base-Backbone interact. energy: 0.538 local terms energy: -133.436530 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -425.868886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.868886 (E_RNA) where: Base-Base interactions energy: -298.981 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.347 local terms energy: -126.540222 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -403.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.734574 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.476 local terms energy: -124.747792 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -366.736597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.736597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.736597 (E_RNA) where: Base-Base interactions energy: -246.123 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.164 local terms energy: -120.449352 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -273.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622798 (E_RNA) where: Base-Base interactions energy: -172.132 where: short stacking energy: -82.512 Base-Backbone interact. energy: 0.085 local terms energy: -101.575538 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -140.229923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.229923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.229923 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -45.355 Base-Backbone interact. energy: 5.013 local terms energy: -94.343111 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -168.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.752000 (E_RNA) where: Base-Base interactions energy: -84.617 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.386 local terms energy: -83.749229 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -133.084313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.084313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.084313 (E_RNA) where: Base-Base interactions energy: -58.495 where: short stacking energy: -37.631 Base-Backbone interact. energy: 3.271 local terms energy: -77.860001 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -473.611719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.611719 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.093 local terms energy: -149.950579 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -44.781 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -451.604741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604741 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.065 local terms energy: -140.884072 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.629 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -443.417148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.417148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.417148 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.173 local terms energy: -134.714530 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -402.021824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.021824 (E_RNA) where: Base-Base interactions energy: -265.827 where: short stacking energy: -120.416 Base-Backbone interact. energy: -1.227 local terms energy: -134.967905 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -387.922723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.922723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.922723 (E_RNA) where: Base-Base interactions energy: -258.308 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.905 local terms energy: -128.710533 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -28.353 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -382.349779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.349779 (E_RNA) where: Base-Base interactions energy: -252.351 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.419 local terms energy: -129.579966 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -277.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.807171 (E_RNA) where: Base-Base interactions energy: -160.260 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.074 local terms energy: -117.472441 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -21.440 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -146.292873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.292873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.292873 (E_RNA) where: Base-Base interactions energy: -58.280 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.361 local terms energy: -87.652431 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -135.305054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.305054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.305054 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.379 local terms energy: -74.804949 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -159.054005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.054005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.054005 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -47.927 Base-Backbone interact. energy: -1.032 local terms energy: -76.954541 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -5.208 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -460.051828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.051828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.051828 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.422 local terms energy: -145.468616 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -457.749457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.749457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.749457 (E_RNA) where: Base-Base interactions energy: -320.522 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.725 local terms energy: -136.502452 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -443.722657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.722657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.722657 (E_RNA) where: Base-Base interactions energy: -300.684 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.556 local terms energy: -142.482873 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -410.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069202 (E_RNA) where: Base-Base interactions energy: -283.779 where: short stacking energy: -109.818 Base-Backbone interact. energy: -0.658 local terms energy: -125.632210 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -370.460116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460116 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.036 local terms energy: -140.173759 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -378.938165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.938165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.938165 (E_RNA) where: Base-Base interactions energy: -265.434 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.252 local terms energy: -113.252120 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -31.861 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -283.509813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.509813 (E_RNA) where: Base-Base interactions energy: -170.870 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.293 local terms energy: -112.346203 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -19.842 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -139.016144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.016144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.016144 (E_RNA) where: Base-Base interactions energy: -41.953 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.128 local terms energy: -96.935221 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -133.000314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.000314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.000314 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.360 local terms energy: -86.408799 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -135.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.368332 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -51.261 Base-Backbone interact. energy: 2.365 local terms energy: -75.444344 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -451.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.751528 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.146 local terms energy: -138.533471 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -432.420794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.420794 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.813 local terms energy: -127.077556 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -31.630 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: 352 Temperature: 1.000000 Total energy: -414.276520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.276520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.276520 (E_RNA) where: Base-Base interactions energy: -290.073 where: short stacking energy: -115.061 Base-Backbone interact. energy: 0.140 local terms energy: -124.343541 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -427.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.344575 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -125.951 Base-Backbone interact. energy: 0.146 local terms energy: -123.521681 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -42.292 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -388.362595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362595 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.038 local terms energy: -125.358579 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -35.689 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -373.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789092 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.161 local terms energy: -125.435881 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.371 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -287.449318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.449318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.449318 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -85.520 Base-Backbone interact. energy: -1.200 local terms energy: -96.953374 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -159.818006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.818006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.818006 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.197 local terms energy: -95.588680 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -157.644166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.644166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.644166 (E_RNA) where: Base-Base interactions energy: -76.266 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.459 local terms energy: -80.918536 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.564 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -124.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.028956 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.354 local terms energy: -75.943963 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.955 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -454.453246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453246 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.135 local terms energy: -144.047174 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -445.901598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.901598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.901598 (E_RNA) where: Base-Base interactions energy: -311.701 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.193 local terms energy: -134.007587 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -421.905946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.905946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.905946 (E_RNA) where: Base-Base interactions energy: -287.607 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.005 local terms energy: -134.293465 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -444.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.972268 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.744 local terms energy: -144.955926 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -408.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.145988 (E_RNA) where: Base-Base interactions energy: -276.196 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.164 local terms energy: -131.785670 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.740 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -390.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.773918 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.297 local terms energy: -121.321827 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -32.571 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -275.390193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.390193 (E_RNA) where: Base-Base interactions energy: -167.916 where: short stacking energy: -83.818 Base-Backbone interact. energy: 1.250 local terms energy: -108.724469 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -148.464731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.464731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.464731 (E_RNA) where: Base-Base interactions energy: -69.222 where: short stacking energy: -50.289 Base-Backbone interact. energy: 2.255 local terms energy: -81.498324 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -132.259572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.259572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.259572 (E_RNA) where: Base-Base interactions energy: -49.838 where: short stacking energy: -38.248 Base-Backbone interact. energy: 1.353 local terms energy: -83.774402 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -1.196 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -183.564810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564810 (E_RNA) where: Base-Base interactions energy: -106.385 where: short stacking energy: -45.176 Base-Backbone interact. energy: -1.189 local terms energy: -75.990914 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -451.667925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667925 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.682 local terms energy: -157.534171 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -46.561 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -449.331470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.331470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.331470 (E_RNA) where: Base-Base interactions energy: -315.512 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.075 local terms energy: -133.743659 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -444.840297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.840297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840297 (E_RNA) where: Base-Base interactions energy: -310.108 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.488 local terms energy: -134.244490 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -399.058907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.058907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.058907 (E_RNA) where: Base-Base interactions energy: -273.788 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.152 local terms energy: -125.119115 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -391.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.791413 (E_RNA) where: Base-Base interactions energy: -266.898 where: short stacking energy: -112.380 Base-Backbone interact. energy: 2.756 local terms energy: -127.650319 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -12.779 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -389.084632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.084632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.084632 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -108.924 Base-Backbone interact. energy: 0.240 local terms energy: -132.946425 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.629 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -268.639328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.639328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.639328 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.392 local terms energy: -108.527118 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -174.051978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051978 (E_RNA) where: Base-Base interactions energy: -78.192 where: short stacking energy: -71.420 Base-Backbone interact. energy: 0.821 local terms energy: -96.680959 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -136.471872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.471872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.471872 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.857 local terms energy: -87.052051 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -10.343 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -124.770713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.770713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.770713 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.611 local terms energy: -79.616719 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 2.303 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -458.366072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366072 (E_RNA) where: Base-Base interactions energy: -320.903 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.136 local terms energy: -137.327671 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -449.586822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.586822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.586822 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.384 local terms energy: -145.756743 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -447.156142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.156142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.156142 (E_RNA) where: Base-Base interactions energy: -303.578 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.783 local terms energy: -142.794493 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.169 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -403.261425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.261425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261425 (E_RNA) where: Base-Base interactions energy: -278.134 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.462 local terms energy: -124.665479 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -389.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710377 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.007 local terms energy: -126.374548 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -375.141546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.141546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.141546 (E_RNA) where: Base-Base interactions energy: -241.542 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.133 local terms energy: -133.466732 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -293.945218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.945218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.945218 (E_RNA) where: Base-Base interactions energy: -182.194 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.260 local terms energy: -111.491126 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -175.427204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.427204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.427204 (E_RNA) where: Base-Base interactions energy: -86.997 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.305 local terms energy: -88.125836 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -10.665 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -156.469597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.469597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469597 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.516 local terms energy: -76.503660 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: 6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -123.358159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.358159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358159 (E_RNA) where: Base-Base interactions energy: -50.526 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.456 local terms energy: -72.376327 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 11.595 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -472.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342053 (E_RNA) where: Base-Base interactions energy: -324.481 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.271 local terms energy: -147.590300 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -446.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.000103 (E_RNA) where: Base-Base interactions energy: -304.047 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.082 local terms energy: -141.871023 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -440.899458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.899458 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.187 local terms energy: -146.748085 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -441.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.575851 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.224 local terms energy: -140.366100 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -404.947327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947327 (E_RNA) where: Base-Base interactions energy: -265.422 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.660 local terms energy: -138.865552 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.696 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -381.216842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216842 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.307 local terms energy: -131.671396 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -35.267 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -304.062131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.062131 (E_RNA) where: Base-Base interactions energy: -189.856 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.987 local terms energy: -113.218591 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -150.422256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.422256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.422256 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.320 local terms energy: -78.275492 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -219.412611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412611 (E_RNA) where: Base-Base interactions energy: -126.311 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.785 local terms energy: -92.316624 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -131.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.195469 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.692 local terms energy: -83.257805 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -0.818 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -464.815785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.815785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.815785 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.055 local terms energy: -138.643111 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -437.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473822 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -143.482 Base-Backbone interact. energy: 1.275 local terms energy: -138.686334 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -452.439378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.439378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439378 (E_RNA) where: Base-Base interactions energy: -313.448 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.443 local terms energy: -138.548322 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -428.635671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.635671 (E_RNA) where: Base-Base interactions energy: -291.831 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.073 local terms energy: -136.731661 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -403.833240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.833240 (E_RNA) where: Base-Base interactions energy: -267.912 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.004 local terms energy: -135.916663 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -381.350306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350306 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.115 local terms energy: -136.980271 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.233 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -288.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.281521 (E_RNA) where: Base-Base interactions energy: -186.606 where: short stacking energy: -86.732 Base-Backbone interact. energy: 0.431 local terms energy: -102.106109 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -202.490232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.490232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.490232 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -64.376 Base-Backbone interact. energy: 0.643 local terms energy: -100.816246 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -4.850 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -142.329917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.329917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329917 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.254 local terms energy: -90.021550 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -132.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107812 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -32.772 Base-Backbone interact. energy: 0.064 local terms energy: -81.354927 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -451.695804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.695804 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.008 local terms energy: -146.914173 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -448.004243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004243 (E_RNA) where: Base-Base interactions energy: -298.218 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.122 local terms energy: -149.663953 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -458.624567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.624567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624567 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.021 local terms energy: -145.569269 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -424.241137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.241137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.241137 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.010 local terms energy: -143.481916 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -14.755 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: 358 Temperature: 1.100000 Total energy: -396.516905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.516905 (E_RNA) where: Base-Base interactions energy: -275.106 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.020 local terms energy: -121.391395 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -33.663 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -379.034895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034895 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.126 local terms energy: -138.795146 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.644 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -258.691958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.691958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.691958 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.012 local terms energy: -112.065818 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -20.831 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -229.813427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.813427 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -65.472 Base-Backbone interact. energy: -0.876 local terms energy: -92.304835 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -142.993108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.993108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.993108 (E_RNA) where: Base-Base interactions energy: -71.727 where: short stacking energy: -33.686 Base-Backbone interact. energy: -1.028 local terms energy: -70.237321 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 8.350 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -135.989455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.989455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.989455 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -48.771 Base-Backbone interact. energy: 0.353 local terms energy: -76.871183 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -445.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.728148 (E_RNA) where: Base-Base interactions energy: -295.871 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.023 local terms energy: -149.833888 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -461.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057458 (E_RNA) where: Base-Base interactions energy: -324.615 where: short stacking energy: -134.088 Base-Backbone interact. energy: 0.027 local terms energy: -136.469799 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -13.280 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -449.517311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517311 (E_RNA) where: Base-Base interactions energy: -302.804 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.045 local terms energy: -146.668246 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -431.029300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.029300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.029300 (E_RNA) where: Base-Base interactions energy: -287.384 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.208 local terms energy: -143.437289 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -379.028476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.028476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.028476 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -106.550 Base-Backbone interact. energy: 1.972 local terms energy: -123.647024 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -32.980 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -372.015703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.015703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015703 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.249 local terms energy: -127.583227 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -268.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.721210 (E_RNA) where: Base-Base interactions energy: -175.732 where: short stacking energy: -79.725 Base-Backbone interact. energy: 0.051 local terms energy: -93.040386 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -17.592 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -226.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.090705 (E_RNA) where: Base-Base interactions energy: -128.500 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.664 local terms energy: -96.926550 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -133.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.998856 (E_RNA) where: Base-Base interactions energy: -50.985 where: short stacking energy: -32.233 Base-Backbone interact. energy: 4.665 local terms energy: -87.678937 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -14.909 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -116.751281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.751281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.751281 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -30.357 Base-Backbone interact. energy: 2.482 local terms energy: -88.469092 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -21.767 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -455.121627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.121627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.121627 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.624 local terms energy: -135.623118 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.503 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -435.025744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.025744 (E_RNA) where: Base-Base interactions energy: -286.337 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.297 local terms energy: -148.391188 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -437.387772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.387772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.387772 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.639 local terms energy: -136.656398 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.640 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: 360 Temperature: 1.050000 Total energy: -419.967812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.967812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.967812 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.097 local terms energy: -136.078919 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.099 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -425.494695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.494695 (E_RNA) where: Base-Base interactions energy: -291.624 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.386 local terms energy: -133.484735 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -12.716 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -398.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.819217 (E_RNA) where: Base-Base interactions energy: -278.130 where: short stacking energy: -111.145 Base-Backbone interact. energy: -0.189 local terms energy: -120.500480 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.057 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -300.516908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.516908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.516908 (E_RNA) where: Base-Base interactions energy: -197.410 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.156 local terms energy: -102.950604 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -225.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.706361 (E_RNA) where: Base-Base interactions energy: -134.759 where: short stacking energy: -75.607 Base-Backbone interact. energy: 1.822 local terms energy: -92.770010 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -142.918826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.918826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.918826 (E_RNA) where: Base-Base interactions energy: -57.989 where: short stacking energy: -38.534 Base-Backbone interact. energy: 4.655 local terms energy: -89.585000 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -133.868871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.868871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.868871 (E_RNA) where: Base-Base interactions energy: -42.923 where: short stacking energy: -40.053 Base-Backbone interact. energy: 0.111 local terms energy: -91.056933 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -469.977101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.977101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977101 (E_RNA) where: Base-Base interactions energy: -320.926 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.220 local terms energy: -148.831172 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -427.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391875 (E_RNA) where: Base-Base interactions energy: -280.852 where: short stacking energy: -123.510 Base-Backbone interact. energy: 1.550 local terms energy: -148.090569 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -445.639453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.639453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.639453 (E_RNA) where: Base-Base interactions energy: -300.096 where: short stacking energy: -129.533 Base-Backbone interact. energy: 0.091 local terms energy: -145.634135 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -428.518228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.518228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.518228 (E_RNA) where: Base-Base interactions energy: -286.138 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.927 local terms energy: -141.453328 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -388.900883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900883 (E_RNA) where: Base-Base interactions energy: -263.792 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.065 local terms energy: -125.043831 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.330 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -365.034626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034626 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.078 local terms energy: -116.507088 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.920 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -315.822091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.822091 (E_RNA) where: Base-Base interactions energy: -220.699 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.849 local terms energy: -94.274443 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -12.743 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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -240.952614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952614 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.375 local terms energy: -97.676462 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -14.860 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -133.852151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.852151 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.361 local terms energy: -81.213169 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -4.435 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: 361 Temperature: 1.350000 Total energy: -120.840659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.840659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.840659 (E_RNA) where: Base-Base interactions energy: -32.714 where: short stacking energy: -22.400 Base-Backbone interact. energy: 2.551 local terms energy: -90.678561 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -16.275 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -467.252529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.252529 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.531 local terms energy: -140.195935 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -437.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.707972 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.357 local terms energy: -137.728249 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -434.332842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.332842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.332842 (E_RNA) where: Base-Base interactions energy: -290.662 where: short stacking energy: -131.333 Base-Backbone interact. energy: 0.579 local terms energy: -144.250169 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.550 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -443.562214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.562214 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.040 local terms energy: -134.284936 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -396.503889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.503889 (E_RNA) where: Base-Base interactions energy: -257.486 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.079 local terms energy: -138.938112 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -350.093179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.093179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.093179 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -99.725 Base-Backbone interact. energy: 0.662 local terms energy: -120.566145 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -309.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.021352 (E_RNA) where: Base-Base interactions energy: -199.105 where: short stacking energy: -79.919 Base-Backbone interact. energy: 1.358 local terms energy: -111.274373 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -220.685860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.685860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.685860 (E_RNA) where: Base-Base interactions energy: -127.211 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.058 local terms energy: -93.417227 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -12.256 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -159.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.790053 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.584 local terms energy: -86.387453 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -5.452 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -138.595404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.595404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.595404 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -35.770 Base-Backbone interact. energy: -0.580 local terms energy: -84.601975 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -465.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304469 (E_RNA) where: Base-Base interactions energy: -310.055 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.006 local terms energy: -155.243448 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.090 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -445.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.541340 (E_RNA) where: Base-Base interactions energy: -294.824 where: short stacking energy: -126.633 Base-Backbone interact. energy: -2.669 local terms energy: -148.047738 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -452.282764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.282764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.282764 (E_RNA) where: Base-Base interactions energy: -316.436 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.124 local terms energy: -135.722761 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.457 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -395.841739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.841739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.841739 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.141 local terms energy: -131.702863 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.906 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -419.096209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.096209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.096209 (E_RNA) where: Base-Base interactions energy: -292.653 where: short stacking energy: -117.513 Base-Backbone interact. energy: 1.818 local terms energy: -128.261380 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -33.166 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -348.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412506 (E_RNA) where: Base-Base interactions energy: -236.032 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.945 local terms energy: -111.435390 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -28.612 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -306.368523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.368523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368523 (E_RNA) where: Base-Base interactions energy: -199.374 where: short stacking energy: -87.757 Base-Backbone interact. energy: 0.053 local terms energy: -107.047823 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -225.337760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.337760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.337760 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.188 local terms energy: -111.006710 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -143.548878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.548878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.548878 (E_RNA) where: Base-Base interactions energy: -52.925 where: short stacking energy: -50.313 Base-Backbone interact. energy: 0.109 local terms energy: -90.732409 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -15.353 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -126.716640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.716640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.716640 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.878 local terms energy: -78.047752 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.171 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -464.139658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.139658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139658 (E_RNA) where: Base-Base interactions energy: -319.436 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.439 local terms energy: -144.264257 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.850 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -458.448568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448568 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -135.812 Base-Backbone interact. energy: -1.076 local terms energy: -144.287395 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -425.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881908 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.098 local terms energy: -140.215594 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -403.186098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.186098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.186098 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.306 local terms energy: -119.159533 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -405.783950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.783950 (E_RNA) where: Base-Base interactions energy: -283.702 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.124 local terms energy: -121.958190 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -337.199508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.199508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.199508 (E_RNA) where: Base-Base interactions energy: -221.259 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.265 local terms energy: -115.674650 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -23.502 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -302.060236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.060236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060236 (E_RNA) where: Base-Base interactions energy: -199.578 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.280 local terms energy: -102.201931 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -238.828571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.828571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.828571 (E_RNA) where: Base-Base interactions energy: -147.125 where: short stacking energy: -83.919 Base-Backbone interact. energy: 0.430 local terms energy: -92.133169 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -129.350870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.350870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.350870 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -13.280 Base-Backbone interact. energy: -0.242 local terms energy: -89.147151 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -132.025683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.025683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.025683 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.467 local terms energy: -81.333907 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.504 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -458.626184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626184 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.806 local terms energy: -144.373852 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -454.551516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.551516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.551516 (E_RNA) where: Base-Base interactions energy: -320.815 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.948 local terms energy: -132.788099 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -420.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.422260 (E_RNA) where: Base-Base interactions energy: -280.382 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.893 local terms energy: -139.147348 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -40.079 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -400.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.858746 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.873 local terms energy: -124.275772 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -420.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.316610 (E_RNA) where: Base-Base interactions energy: -293.933 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.453 local terms energy: -125.930398 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -330.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425072 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.296 local terms energy: -108.752114 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -324.924323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.924323 (E_RNA) where: Base-Base interactions energy: -219.772 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.174 local terms energy: -104.978750 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -248.714953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.714953 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.430 local terms energy: -100.402127 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -16.613 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: 365 Temperature: 1.300000 Total energy: -166.149193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.149193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.149193 (E_RNA) where: Base-Base interactions energy: -72.465 where: short stacking energy: -52.620 Base-Backbone interact. energy: -0.875 local terms energy: -92.809006 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -128.433337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.433337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.433337 (E_RNA) where: Base-Base interactions energy: -45.224 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.326 local terms energy: -82.882513 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -471.473551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.473551 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.143 local terms energy: -139.392632 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -428.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.060030 (E_RNA) where: Base-Base interactions energy: -294.409 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.214 local terms energy: -133.437011 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -410.963878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963878 (E_RNA) where: Base-Base interactions energy: -274.300 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.228 local terms energy: -136.435186 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -35.286 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -431.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.892866 (E_RNA) where: Base-Base interactions energy: -293.474 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.422 local terms energy: -137.996821 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -408.128878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.128878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128878 (E_RNA) where: Base-Base interactions energy: -286.387 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.275 local terms energy: -121.466243 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -11.687 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -385.037547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037547 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.606 local terms energy: -120.326961 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -331.697197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.697197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.697197 (E_RNA) where: Base-Base interactions energy: -212.651 where: short stacking energy: -90.843 Base-Backbone interact. energy: 0.987 local terms energy: -120.033040 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -19.504 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -227.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.323525 (E_RNA) where: Base-Base interactions energy: -141.132 where: short stacking energy: -73.970 Base-Backbone interact. energy: 0.426 local terms energy: -86.618193 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -136.244957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.244957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.244957 (E_RNA) where: Base-Base interactions energy: -54.434 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.404 local terms energy: -81.406746 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -131.152413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.152413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.152413 (E_RNA) where: Base-Base interactions energy: -45.716 where: short stacking energy: -43.158 Base-Backbone interact. energy: 0.177 local terms energy: -85.613038 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -460.686118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.686118 (E_RNA) where: Base-Base interactions energy: -315.215 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.572 local terms energy: -144.899572 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -429.534035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.534035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.534035 (E_RNA) where: Base-Base interactions energy: -289.768 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.073 local terms energy: -139.693549 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -40.530 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: 367 Temperature: 1.000000 Total energy: -410.141130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.141130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.141130 (E_RNA) where: Base-Base interactions energy: -277.053 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.293 local terms energy: -132.795491 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.896 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: 367 Temperature: 1.050000 Total energy: -427.251230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.251230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.251230 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.001 local terms energy: -143.941811 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.431 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -417.940331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.940331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.940331 (E_RNA) where: Base-Base interactions energy: -276.390 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.480 local terms energy: -141.070445 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.563 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: 367 Temperature: 1.150000 Total energy: -388.511136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511136 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -126.770 Base-Backbone interact. energy: -0.381 local terms energy: -129.159524 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -314.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.439223 (E_RNA) where: Base-Base interactions energy: -223.848 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.280 local terms energy: -90.311030 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -145.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.489230 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -49.571 Base-Backbone interact. energy: -0.694 local terms energy: -81.342640 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -184.678909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678909 (E_RNA) where: Base-Base interactions energy: -89.571 where: short stacking energy: -46.947 Base-Backbone interact. energy: 0.306 local terms energy: -95.414643 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -22.523 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -130.403481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.403481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.403481 (E_RNA) where: Base-Base interactions energy: -57.371 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.378 local terms energy: -72.654447 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 2.446 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -457.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357105 (E_RNA) where: Base-Base interactions energy: -311.539 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.241 local terms energy: -145.577165 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -436.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.738887 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.009 local terms energy: -142.966177 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -431.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.924649 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.028 local terms energy: -133.392332 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -386.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655266 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.069 local terms energy: -133.367647 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -406.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.456118 (E_RNA) where: Base-Base interactions energy: -271.653 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.295 local terms energy: -134.508541 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -387.108818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108818 (E_RNA) where: Base-Base interactions energy: -267.684 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.213 local terms energy: -119.211222 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.528 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -301.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.753188 (E_RNA) where: Base-Base interactions energy: -195.400 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.232 local terms energy: -106.121647 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -156.970397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.970397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.970397 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -41.467 Base-Backbone interact. energy: -0.368 local terms energy: -87.878134 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -1.754 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -143.778758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778758 (E_RNA) where: Base-Base interactions energy: -58.054 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.305 local terms energy: -85.419574 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -11.519 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -133.065648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.065648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.065648 (E_RNA) where: Base-Base interactions energy: -62.563 where: short stacking energy: -35.413 Base-Backbone interact. energy: 0.974 local terms energy: -71.476142 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.520 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -466.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531777 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.203 local terms energy: -146.376232 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.881 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -451.465998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.465998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465998 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.127 local terms energy: -136.829984 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -430.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.508953 (E_RNA) where: Base-Base interactions energy: -287.063 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.341 local terms energy: -143.105438 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -420.566717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.566717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566717 (E_RNA) where: Base-Base interactions energy: -278.857 where: short stacking energy: -125.280 Base-Backbone interact. energy: -1.096 local terms energy: -140.613648 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -396.485265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.485265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.485265 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.092 local terms energy: -133.060111 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -331.544230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544230 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -90.641 Base-Backbone interact. energy: -1.292 local terms energy: -110.748327 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -19.571 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -352.858328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858328 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.263 local terms energy: -121.767055 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -141.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.527041 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.271 local terms energy: -90.021761 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -126.775922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.775922 (E_RNA) where: Base-Base interactions energy: -46.476 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.307 local terms energy: -79.992716 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -137.923494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.923494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.923494 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.135 local terms energy: -69.330020 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -463.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842230 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.131 local terms energy: -155.082793 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -461.169515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.169515 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.148 local terms energy: -148.868431 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -45.095 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -451.810878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.810878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.810878 (E_RNA) where: Base-Base interactions energy: -312.319 where: short stacking energy: -131.962 Base-Backbone interact. energy: -0.010 local terms energy: -139.481959 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -415.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.975387 (E_RNA) where: Base-Base interactions energy: -283.441 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.085 local terms energy: -132.449450 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -385.080788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080788 (E_RNA) where: Base-Base interactions energy: -260.042 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.097 local terms energy: -124.942072 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -352.543807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.543807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543807 (E_RNA) where: Base-Base interactions energy: -245.868 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.265 local terms energy: -106.411683 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -36.858 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -358.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974021 (E_RNA) where: Base-Base interactions energy: -233.082 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.864 local terms energy: -125.027394 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -146.481634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.481634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481634 (E_RNA) where: Base-Base interactions energy: -59.847 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.310 local terms energy: -86.325318 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -9.202 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -138.533835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533835 (E_RNA) where: Base-Base interactions energy: -50.257 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.244 local terms energy: -88.033069 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.497 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -136.972414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.972414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.972414 (E_RNA) where: Base-Base interactions energy: -64.701 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.355 local terms energy: -71.916636 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -472.136958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.136958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136958 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.217 local terms energy: -152.736024 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.965 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -465.991631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.991631 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -137.372 Base-Backbone interact. energy: -1.019 local terms energy: -141.251732 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -451.797632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.797632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.797632 (E_RNA) where: Base-Base interactions energy: -309.227 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.659 local terms energy: -141.911096 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -427.471942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.471942 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.338 local terms energy: -132.158304 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -408.451404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.451404 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.545 local terms energy: -130.457823 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -353.314526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314526 (E_RNA) where: Base-Base interactions energy: -232.319 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.263 local terms energy: -120.732528 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -335.504546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.504546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.504546 (E_RNA) where: Base-Base interactions energy: -228.986 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.240 local terms energy: -106.277981 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -172.705642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.705642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.705642 (E_RNA) where: Base-Base interactions energy: -89.310 where: short stacking energy: -47.297 Base-Backbone interact. energy: -0.399 local terms energy: -82.996788 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -150.378802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.378802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.378802 (E_RNA) where: Base-Base interactions energy: -60.399 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.164 local terms energy: -89.816152 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.284 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -129.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.234685 (E_RNA) where: Base-Base interactions energy: -42.540 where: short stacking energy: -30.953 Base-Backbone interact. energy: 2.915 local terms energy: -89.609544 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -466.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.175444 (E_RNA) where: Base-Base interactions energy: -327.355 where: short stacking energy: -137.876 Base-Backbone interact. energy: -1.195 local terms energy: -137.625396 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -456.485401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.485401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.485401 (E_RNA) where: Base-Base interactions energy: -308.913 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.103 local terms energy: -147.469462 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -440.895833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.895833 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -124.200 Base-Backbone interact. energy: 0.644 local terms energy: -143.215137 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -432.540390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540390 (E_RNA) where: Base-Base interactions energy: -301.167 where: short stacking energy: -132.593 Base-Backbone interact. energy: 0.341 local terms energy: -131.714482 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -398.891077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.891077 (E_RNA) where: Base-Base interactions energy: -282.910 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.852 local terms energy: -115.128806 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -391.230136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230136 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.384 local terms energy: -120.383144 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -339.943518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.943518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.943518 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.192 local terms energy: -125.683418 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -30.565 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -224.731473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.731473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.731473 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.322 local terms energy: -109.186551 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -131.858955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.858955 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -34.804 Base-Backbone interact. energy: 0.290 local terms energy: -90.662073 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -6.414 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -120.041475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.041475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.041475 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -34.399 Base-Backbone interact. energy: 1.536 local terms energy: -81.408551 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 3.650 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -459.612179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.612179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.612179 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.074 local terms energy: -146.272913 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -465.028133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028133 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.814 local terms energy: -152.460697 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.302 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -444.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.528435 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.081 local terms energy: -143.221037 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -435.063132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.063132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.063132 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -137.839 Base-Backbone interact. energy: -0.772 local terms energy: -140.635495 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -410.483403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.483403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483403 (E_RNA) where: Base-Base interactions energy: -285.255 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.931 local terms energy: -124.297811 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -360.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333132 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -108.668 Base-Backbone interact. energy: -0.079 local terms energy: -111.853482 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -391.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.725352 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.674 local terms energy: -127.163766 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.679 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -165.515389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.515389 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.385 local terms energy: -74.080024 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -135.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.110040 (E_RNA) where: Base-Base interactions energy: -51.374 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.212 local terms energy: -83.524225 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.797 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -132.999799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.999799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.999799 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -36.292 Base-Backbone interact. energy: -0.912 local terms energy: -74.841963 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: 4.897 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -464.217288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217288 (E_RNA) where: Base-Base interactions energy: -324.716 where: short stacking energy: -137.721 Base-Backbone interact. energy: 1.035 local terms energy: -140.536327 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -459.836400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.836400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.836400 (E_RNA) where: Base-Base interactions energy: -321.094 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.294 local terms energy: -138.448309 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -41.314 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -440.185345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.185345 (E_RNA) where: Base-Base interactions energy: -301.539 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.368 local terms energy: -138.277899 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -413.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.617418 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.281 local terms energy: -148.876982 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -398.379118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.379118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379118 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.612 local terms energy: -130.352282 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -352.740531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.740531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.740531 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -104.009 Base-Backbone interact. energy: -1.127 local terms energy: -123.568736 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -379.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.561116 (E_RNA) where: Base-Base interactions energy: -256.635 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.225 local terms energy: -122.701704 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -32.846 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -148.259467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.259467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.259467 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.324 local terms energy: -86.694641 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.264 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -119.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.131726 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -25.888 Base-Backbone interact. energy: 1.855 local terms energy: -79.029789 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: 10.428 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -119.391172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.391172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.391172 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -26.288 Base-Backbone interact. energy: -1.059 local terms energy: -80.148236 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -463.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.895359 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.657 local terms energy: -135.026850 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -10.904 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -460.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.789912 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.618 local terms energy: -144.302565 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -43.739 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -413.836834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.836834 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.525 local terms energy: -138.163370 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -34.968 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -395.053346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.053346 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.299 local terms energy: -127.561800 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -415.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857015 (E_RNA) where: Base-Base interactions energy: -288.162 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.024 local terms energy: -127.670306 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -348.994888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994888 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.034 local terms energy: -116.081539 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -319.769761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.769761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.769761 (E_RNA) where: Base-Base interactions energy: -212.350 where: short stacking energy: -100.568 Base-Backbone interact. energy: 0.200 local terms energy: -107.620079 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -161.315275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.315275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.315275 (E_RNA) where: Base-Base interactions energy: -61.469 where: short stacking energy: -45.529 Base-Backbone interact. energy: -0.911 local terms energy: -98.935831 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.948 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -144.525381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.525381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.525381 (E_RNA) where: Base-Base interactions energy: -60.469 where: short stacking energy: -38.317 Base-Backbone interact. energy: 0.903 local terms energy: -84.959079 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -120.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.932738 (E_RNA) where: Base-Base interactions energy: -47.322 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.167 local terms energy: -73.443556 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -470.779913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779913 (E_RNA) where: Base-Base interactions energy: -321.583 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.096 local terms energy: -149.101181 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -450.800233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.800233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800233 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.320 local terms energy: -142.076963 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -41.108 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -405.995618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.995618 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.126 local terms energy: -133.752476 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -419.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.902717 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.523 local terms energy: -132.109512 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -16.156 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -404.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760462 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.376 local terms energy: -139.364833 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -353.369399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.369399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.369399 (E_RNA) where: Base-Base interactions energy: -240.117 where: short stacking energy: -91.430 Base-Backbone interact. energy: -1.683 local terms energy: -111.569133 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -20.069 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -312.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.341977 (E_RNA) where: Base-Base interactions energy: -213.402 where: short stacking energy: -82.137 Base-Backbone interact. energy: -1.409 local terms energy: -97.531556 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -156.616895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.616895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.616895 (E_RNA) where: Base-Base interactions energy: -81.858 where: short stacking energy: -49.724 Base-Backbone interact. energy: 0.176 local terms energy: -74.934257 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -11.365 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -148.256183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.256183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.256183 (E_RNA) where: Base-Base interactions energy: -68.857 where: short stacking energy: -45.676 Base-Backbone interact. energy: -0.162 local terms energy: -79.237105 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -121.112896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.112896 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -32.799 Base-Backbone interact. energy: -1.687 local terms energy: -75.547921 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: 1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -466.949805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949805 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.121 local terms energy: -141.073638 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -37.896 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -447.339863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.339863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.339863 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -120.992 Base-Backbone interact. energy: 1.022 local terms energy: -142.263571 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -409.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681076 (E_RNA) where: Base-Base interactions energy: -271.936 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.615 local terms energy: -137.130194 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -421.189462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.189462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.189462 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.317 local terms energy: -143.480845 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -390.860374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860374 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -116.308 Base-Backbone interact. energy: -2.015 local terms energy: -130.404567 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -375.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236054 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.250 local terms energy: -137.532439 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -35.032 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -286.091076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.091076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.091076 (E_RNA) where: Base-Base interactions energy: -174.680 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.182 local terms energy: -111.228688 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -158.594345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.594345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.594345 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.366 local terms energy: -92.718841 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -161.064016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.064016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.064016 (E_RNA) where: Base-Base interactions energy: -81.092 where: short stacking energy: -54.995 Base-Backbone interact. energy: -0.499 local terms energy: -79.472941 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -148.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.578616 (E_RNA) where: Base-Base interactions energy: -74.345 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.101 local terms energy: -74.132655 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -467.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.568690 (E_RNA) where: Base-Base interactions energy: -318.667 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.015 local terms energy: -148.886254 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.686 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -468.103324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.103324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.103324 (E_RNA) where: Base-Base interactions energy: -329.317 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.183 local terms energy: -138.603296 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.639 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -453.295301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.295301 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.074 local terms energy: -143.323553 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -415.164232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.164232 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.717 local terms energy: -131.540754 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -388.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223379 (E_RNA) where: Base-Base interactions energy: -250.558 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.217 local terms energy: -137.448890 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -376.340764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340764 (E_RNA) where: Base-Base interactions energy: -259.059 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.093 local terms energy: -117.188419 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -270.398874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.398874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.398874 (E_RNA) where: Base-Base interactions energy: -166.883 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.922 local terms energy: -102.593907 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -147.031114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.031114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.031114 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.860 local terms energy: -92.731262 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -145.246842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.246842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.246842 (E_RNA) where: Base-Base interactions energy: -53.631 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.483 local terms energy: -91.133385 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -122.008629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.008629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.008629 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -32.205 Base-Backbone interact. energy: -1.529 local terms energy: -84.551880 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -0.389 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -455.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.469666 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.389 local terms energy: -145.608975 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -460.693877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693877 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.747 local terms energy: -148.621466 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -421.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.157368 (E_RNA) where: Base-Base interactions energy: -295.692 where: short stacking energy: -121.834 Base-Backbone interact. energy: 0.658 local terms energy: -126.123727 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.107 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -425.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.972738 (E_RNA) where: Base-Base interactions energy: -294.748 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.127 local terms energy: -131.098124 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -19.405 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -389.851205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851205 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.203 local terms energy: -128.028236 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -393.008857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.008857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008857 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.037 local terms energy: -131.199138 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -295.996768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.996768 (E_RNA) where: Base-Base interactions energy: -172.968 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.539 local terms energy: -122.489677 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -22.449 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: 379 Temperature: 1.250000 Total energy: -147.195251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.195251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.195251 (E_RNA) where: Base-Base interactions energy: -62.682 where: short stacking energy: -42.621 Base-Backbone interact. energy: 2.740 local terms energy: -87.253152 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -5.638 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -138.137794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.137794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.137794 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.338 local terms energy: -96.074961 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -130.444590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.444590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.444590 (E_RNA) where: Base-Base interactions energy: -47.919 where: short stacking energy: -43.197 Base-Backbone interact. energy: 2.902 local terms energy: -85.427798 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -9.248 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -467.922261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.922261 (E_RNA) where: Base-Base interactions energy: -318.983 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.218 local terms energy: -148.720625 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -464.547877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547877 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.130 local terms energy: -139.109081 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -426.110629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.110629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.110629 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.100 local terms energy: -133.137341 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -418.153729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.153729 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.204 local terms energy: -135.361539 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -371.894327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894327 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -106.697 Base-Backbone interact. energy: -1.269 local terms energy: -129.955843 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -373.176350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176350 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.962 local terms energy: -114.646905 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -274.690369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.690369 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.045 local terms energy: -104.140340 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.390 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -171.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.647786 (E_RNA) where: Base-Base interactions energy: -96.049 where: short stacking energy: -53.030 Base-Backbone interact. energy: 0.202 local terms energy: -75.800954 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -140.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638789 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -46.759 Base-Backbone interact. energy: 2.680 local terms energy: -79.499481 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -125.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.639395 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.668 local terms energy: -78.008731 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -471.180746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180746 (E_RNA) where: Base-Base interactions energy: -322.631 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.682 local terms energy: -147.867885 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -45.425 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -463.408116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408116 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -135.975 Base-Backbone interact. energy: 0.744 local terms energy: -141.849242 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -424.554766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.554766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.554766 (E_RNA) where: Base-Base interactions energy: -285.771 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.978 local terms energy: -137.805355 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -420.236283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.236283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.236283 (E_RNA) where: Base-Base interactions energy: -282.261 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.147 local terms energy: -137.827949 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.730 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -375.258049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.258049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.258049 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -120.767 Base-Backbone interact. energy: 0.692 local terms energy: -126.704890 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -367.053503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.053503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053503 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.094 local terms energy: -114.917626 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.780 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -329.968802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.968802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.968802 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.145 local terms energy: -124.317025 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -142.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.726383 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -48.202 Base-Backbone interact. energy: -1.226 local terms energy: -91.955302 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -4.422 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -128.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.279598 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -34.668 Base-Backbone interact. energy: 0.976 local terms energy: -81.424483 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: 3.197 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -121.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.275956 (E_RNA) where: Base-Base interactions energy: -36.978 where: short stacking energy: -33.420 Base-Backbone interact. energy: 1.697 local terms energy: -85.994746 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -466.193059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.193059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193059 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.037 local terms energy: -145.571523 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -471.779523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.779523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779523 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.345 local terms energy: -148.643473 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -449.288282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288282 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.152 local terms energy: -143.908578 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -413.261593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.261593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.261593 (E_RNA) where: Base-Base interactions energy: -285.634 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.629 local terms energy: -126.998408 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -385.972443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.972443 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.107 local terms energy: -130.207938 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.490 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -366.444182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444182 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.213 local terms energy: -112.058474 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -353.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.076645 (E_RNA) where: Base-Base interactions energy: -237.082 where: short stacking energy: -104.476 Base-Backbone interact. energy: 0.083 local terms energy: -116.077612 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -31.298 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -139.604236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604236 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -51.770 Base-Backbone interact. energy: -0.444 local terms energy: -80.662435 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -129.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.433118 (E_RNA) where: Base-Base interactions energy: -44.000 where: short stacking energy: -38.990 Base-Backbone interact. energy: 0.065 local terms energy: -85.497756 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -147.714401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.714401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.714401 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.735 local terms energy: -75.533241 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -12.169 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -452.824775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.824775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.824775 (E_RNA) where: Base-Base interactions energy: -308.592 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.241 local terms energy: -143.992064 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -45.695 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -465.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.218548 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.411 local terms energy: -145.390741 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -15.553 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -446.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.363173 (E_RNA) where: Base-Base interactions energy: -304.659 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.128 local terms energy: -141.575428 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -16.720 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: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -416.304001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.304001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.304001 (E_RNA) where: Base-Base interactions energy: -282.046 where: short stacking energy: -116.518 Base-Backbone interact. energy: 0.082 local terms energy: -134.340058 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -373.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.419622 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.120 local terms energy: -124.912755 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -27.689 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -342.591117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.591117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.591117 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.438 local terms energy: -115.119270 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -374.632579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.632579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632579 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.544 local terms energy: -117.367154 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -39.462 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -146.598946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.598946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.598946 (E_RNA) where: Base-Base interactions energy: -61.305 where: short stacking energy: -48.706 Base-Backbone interact. energy: -0.462 local terms energy: -84.831443 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -138.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.152195 (E_RNA) where: Base-Base interactions energy: -52.353 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.085 local terms energy: -85.714951 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -131.950624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.950624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950624 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.028 local terms energy: -73.279113 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -466.807103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807103 (E_RNA) where: Base-Base interactions energy: -319.859 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.097 local terms energy: -146.851598 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -453.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586710 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.316 local terms energy: -145.042099 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.800 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -411.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.663999 (E_RNA) where: Base-Base interactions energy: -273.648 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.104 local terms energy: -137.911852 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -412.076641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.076641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.076641 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.793 local terms energy: -137.187623 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -33.831 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -391.438986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.438986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438986 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.523 local terms energy: -133.201702 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -33.980 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -356.813167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.813167 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -106.772 Base-Backbone interact. energy: 0.854 local terms energy: -115.819806 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.053 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -387.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.367021 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.032 local terms energy: -129.863749 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -148.624286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.624286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.624286 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -53.716 Base-Backbone interact. energy: -0.201 local terms energy: -93.635372 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -146.840075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.840075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.840075 (E_RNA) where: Base-Base interactions energy: -59.063 where: short stacking energy: -35.577 Base-Backbone interact. energy: 0.131 local terms energy: -87.908023 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: 6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -121.028764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.028764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.028764 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -30.645 Base-Backbone interact. energy: -0.381 local terms energy: -83.573875 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: 9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -460.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293161 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.048 local terms energy: -146.235925 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -44.644 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: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -452.696101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.696101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.696101 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.779 local terms energy: -144.387689 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -444.751842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.751842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.751842 (E_RNA) where: Base-Base interactions energy: -291.907 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.869 local terms energy: -151.976042 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -373.695218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.695218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.695218 (E_RNA) where: Base-Base interactions energy: -243.856 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.137 local terms energy: -129.702037 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -28.300 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: 385 Temperature: 1.100000 Total energy: -392.161976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.161976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.161976 (E_RNA) where: Base-Base interactions energy: -256.717 where: short stacking energy: -117.911 Base-Backbone interact. energy: -1.137 local terms energy: -134.307976 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -395.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.514630 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -113.276 Base-Backbone interact. energy: 1.677 local terms energy: -134.115626 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -34.748 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -337.687582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.687582 (E_RNA) where: Base-Base interactions energy: -216.432 where: short stacking energy: -97.706 Base-Backbone interact. energy: 1.035 local terms energy: -122.291167 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -142.955567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.955567 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -50.394 Base-Backbone interact. energy: 0.068 local terms energy: -78.388695 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -151.867231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.867231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867231 (E_RNA) where: Base-Base interactions energy: -65.475 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.804 local terms energy: -85.588913 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -142.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.113344 (E_RNA) where: Base-Base interactions energy: -55.545 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.217 local terms energy: -86.350895 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -459.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.770887 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.725 local terms energy: -147.510018 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -35.832 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -453.360193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.360193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.360193 (E_RNA) where: Base-Base interactions energy: -316.781 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.011 local terms energy: -136.567919 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -432.355989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355989 (E_RNA) where: Base-Base interactions energy: -294.167 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.284 local terms energy: -137.905352 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.127 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -377.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430419 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -116.166 Base-Backbone interact. energy: -0.474 local terms energy: -128.743388 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -37.365 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -388.707732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.707732 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -116.561 Base-Backbone interact. energy: -1.459 local terms energy: -137.888734 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -392.691869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.691869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.691869 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.619 local terms energy: -128.921875 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -368.732290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.732290 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.831 local terms energy: -107.826062 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -148.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977288 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -48.035 Base-Backbone interact. energy: 1.972 local terms energy: -89.811800 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -150.610444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.610444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.610444 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -49.907 Base-Backbone interact. energy: -0.854 local terms energy: -82.244620 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -129.398067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398067 (E_RNA) where: Base-Base interactions energy: -44.041 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.254 local terms energy: -85.102859 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -459.677002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.677002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.677002 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.609 local terms energy: -137.087106 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -446.130203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.130203 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.112 local terms energy: -141.885156 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -447.359652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.359652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359652 (E_RNA) where: Base-Base interactions energy: -296.101 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.301 local terms energy: -150.957714 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -411.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164109 (E_RNA) where: Base-Base interactions energy: -272.630 where: short stacking energy: -120.943 Base-Backbone interact. energy: -0.139 local terms energy: -138.395185 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -381.658712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.658712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658712 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -109.919 Base-Backbone interact. energy: 0.098 local terms energy: -137.305418 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -375.868774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.868774 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.135 local terms energy: -128.355488 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -352.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.553331 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.928 local terms energy: -122.229005 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -157.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.272977 (E_RNA) where: Base-Base interactions energy: -61.194 where: short stacking energy: -46.904 Base-Backbone interact. energy: -0.177 local terms energy: -95.901693 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.142 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -149.632380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.632380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.632380 (E_RNA) where: Base-Base interactions energy: -62.868 where: short stacking energy: -38.924 Base-Backbone interact. energy: -1.204 local terms energy: -85.559953 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -129.004721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.004721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.004721 (E_RNA) where: Base-Base interactions energy: -50.274 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.374 local terms energy: -78.356750 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -453.661492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.661492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.661492 (E_RNA) where: Base-Base interactions energy: -309.525 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.673 local terms energy: -143.463720 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.159 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -464.531923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531923 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.085 local terms energy: -144.631901 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -440.006013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.006013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.006013 (E_RNA) where: Base-Base interactions energy: -290.614 where: short stacking energy: -138.195 Base-Backbone interact. energy: 0.371 local terms energy: -149.763080 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -406.593168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.593168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593168 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.961 local terms energy: -126.078194 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -38.657 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -374.184912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184912 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.295 local terms energy: -133.893117 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -350.234903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.234903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234903 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -98.570 Base-Backbone interact. energy: -0.140 local terms energy: -120.954055 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -366.722669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.722669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.722669 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -102.853 Base-Backbone interact. energy: -1.655 local terms energy: -136.908103 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -30.336 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -201.252924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252924 (E_RNA) where: Base-Base interactions energy: -94.053 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.683 local terms energy: -106.516613 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -6.702 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -141.763326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.763326 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -37.863 Base-Backbone interact. energy: -0.139 local terms energy: -95.625863 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -2.947 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -123.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.959634 (E_RNA) where: Base-Base interactions energy: -45.883 where: short stacking energy: -37.782 Base-Backbone interact. energy: 2.226 local terms energy: -80.302614 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -474.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418913 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.184 local terms energy: -149.841288 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -429.937778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.937778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.937778 (E_RNA) where: Base-Base interactions energy: -285.736 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.077 local terms energy: -144.125154 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.679 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: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -457.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.076800 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.666 local terms energy: -143.636575 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -14.752 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -403.000497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000497 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.491 local terms energy: -131.334439 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -403.242458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.242458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242458 (E_RNA) where: Base-Base interactions energy: -273.531 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.233 local terms energy: -129.478378 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -341.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.264312 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -92.043 Base-Backbone interact. energy: 0.379 local terms energy: -124.401115 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -352.565084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.565084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.565084 (E_RNA) where: Base-Base interactions energy: -231.331 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.928 local terms energy: -120.305372 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -193.684917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.684917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.684917 (E_RNA) where: Base-Base interactions energy: -101.535 where: short stacking energy: -49.325 Base-Backbone interact. energy: 1.308 local terms energy: -93.457454 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -10.384 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -124.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.216933 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.150 local terms energy: -75.218061 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: -5.376 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -127.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.151504 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -33.030 Base-Backbone interact. energy: -0.281 local terms energy: -89.891171 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -465.009300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.009300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.009300 (E_RNA) where: Base-Base interactions energy: -315.008 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.404 local terms energy: -149.597595 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -459.536757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.536757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.536757 (E_RNA) where: Base-Base interactions energy: -312.764 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.188 local terms energy: -146.583991 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -16.508 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -413.146054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.146054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146054 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.331 local terms energy: -144.881082 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -419.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.733792 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -121.597 Base-Backbone interact. energy: -1.290 local terms energy: -124.319129 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -399.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.336579 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.127 local terms energy: -128.557915 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -39.851 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -349.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.397190 (E_RNA) where: Base-Base interactions energy: -237.642 where: short stacking energy: -118.027 Base-Backbone interact. energy: 2.389 local terms energy: -114.144935 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -374.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.175283 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.052 local terms energy: -127.803212 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.810 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -203.939912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939912 (E_RNA) where: Base-Base interactions energy: -120.517 where: short stacking energy: -66.329 Base-Backbone interact. energy: -1.417 local terms energy: -82.005663 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -11.327 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -149.962044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.962044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962044 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -48.374 Base-Backbone interact. energy: -0.637 local terms energy: -84.461100 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -7.516 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: 390 Temperature: 1.350000 Total energy: -140.175180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.175180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.175180 (E_RNA) where: Base-Base interactions energy: -53.950 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.658 local terms energy: -85.567221 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -469.584071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.584071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.584071 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.381 local terms energy: -144.022487 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -462.883587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.883587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.883587 (E_RNA) where: Base-Base interactions energy: -314.622 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.598 local terms energy: -147.663560 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.302 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -409.713372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.713372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.713372 (E_RNA) where: Base-Base interactions energy: -281.346 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.463 local terms energy: -127.904445 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -404.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.631881 (E_RNA) where: Base-Base interactions energy: -266.502 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.120 local terms energy: -138.010038 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -36.913 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -407.215726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.215726 (E_RNA) where: Base-Base interactions energy: -271.739 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.911 local terms energy: -134.566242 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.586 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -382.755277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.755277 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.313 local terms energy: -130.132893 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -38.088 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -350.676276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.676276 (E_RNA) where: Base-Base interactions energy: -227.832 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.296 local terms energy: -122.548272 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -28.161 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -226.578755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.578755 (E_RNA) where: Base-Base interactions energy: -123.858 where: short stacking energy: -68.846 Base-Backbone interact. energy: 1.250 local terms energy: -103.970326 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -139.831161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.831161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.831161 (E_RNA) where: Base-Base interactions energy: -62.423 where: short stacking energy: -56.096 Base-Backbone interact. energy: 0.246 local terms energy: -77.654167 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -130.061817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.061817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.061817 (E_RNA) where: Base-Base interactions energy: -50.726 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.454 local terms energy: -78.881610 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -474.436842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.436842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.436842 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.702 local terms energy: -150.741160 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -43.288 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: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -459.379246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379246 (E_RNA) where: Base-Base interactions energy: -312.749 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.091 local terms energy: -146.539407 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.473 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -419.846325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.846325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.846325 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.136 local terms energy: -125.459822 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -36.483 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -404.683986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683986 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.556 local terms energy: -131.303542 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -386.241878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.241878 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.327 local terms energy: -124.813582 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -35.044 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -395.783366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.783366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.783366 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.582 local terms energy: -128.924639 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -293.140301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.140301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.140301 (E_RNA) where: Base-Base interactions energy: -189.509 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.340 local terms energy: -103.291398 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -219.269562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.269562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269562 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.362 local terms energy: -90.720398 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -7.940 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -154.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.197350 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.253 local terms energy: -90.922362 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -1.317 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -125.250384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.250384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.250384 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -36.734 Base-Backbone interact. energy: 0.105 local terms energy: -85.154599 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -0.198 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -470.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833725 (E_RNA) where: Base-Base interactions energy: -323.955 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.690 local terms energy: -146.188745 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.286 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -450.175065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.175065 (E_RNA) where: Base-Base interactions energy: -305.699 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.129 local terms energy: -144.346735 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -421.663805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.663805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.663805 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.015 local terms energy: -144.142172 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.032 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -407.140265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.140265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.140265 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.753 local terms energy: -129.465414 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.071 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -387.875265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875265 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.019 local terms energy: -125.971081 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -415.798853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798853 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.188 local terms energy: -124.958198 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -35.991 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -298.895986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.895986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.895986 (E_RNA) where: Base-Base interactions energy: -189.670 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.729 local terms energy: -108.496888 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -227.427531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.427531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427531 (E_RNA) where: Base-Base interactions energy: -131.644 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.339 local terms energy: -95.443828 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -151.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.235551 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -48.812 Base-Backbone interact. energy: 2.043 local terms energy: -84.298975 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -122.269344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.269344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.269344 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -40.699 Base-Backbone interact. energy: 0.629 local terms energy: -71.005030 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -472.341910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341910 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -138.343 Base-Backbone interact. energy: 0.618 local terms energy: -148.375705 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -438.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.105801 (E_RNA) where: Base-Base interactions energy: -293.412 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.035 local terms energy: -144.659480 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -432.832073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.832073 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.005 local terms energy: -144.368335 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.897 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -417.970322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.970322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.970322 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -119.625 Base-Backbone interact. energy: -0.041 local terms energy: -134.843205 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.467 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -415.627938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.627938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.627938 (E_RNA) where: Base-Base interactions energy: -291.933 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.276 local terms energy: -123.418211 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -385.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906629 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.083 local terms energy: -122.324959 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -299.622173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.622173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.622173 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.115 local terms energy: -106.629162 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -20.850 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -256.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461821 (E_RNA) where: Base-Base interactions energy: -154.215 where: short stacking energy: -84.945 Base-Backbone interact. energy: 0.136 local terms energy: -102.383486 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -132.914650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.914650 (E_RNA) where: Base-Base interactions energy: -49.099 where: short stacking energy: -46.835 Base-Backbone interact. energy: -0.975 local terms energy: -82.839988 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -138.445555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.445555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.445555 (E_RNA) where: Base-Base interactions energy: -61.103 where: short stacking energy: -33.946 Base-Backbone interact. energy: -2.152 local terms energy: -75.190585 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -476.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725307 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.139 local terms energy: -143.934159 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -431.525242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.525242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.525242 (E_RNA) where: Base-Base interactions energy: -292.474 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.048 local terms energy: -139.003571 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -41.555 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -431.622757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.622757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622757 (E_RNA) where: Base-Base interactions energy: -302.427 where: short stacking energy: -134.502 Base-Backbone interact. energy: 0.009 local terms energy: -129.204809 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -401.951478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.951478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.951478 (E_RNA) where: Base-Base interactions energy: -281.568 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.228 local terms energy: -120.155409 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -32.461 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -407.841026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.841026 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.053 local terms energy: -132.593366 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -377.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.841510 (E_RNA) where: Base-Base interactions energy: -244.209 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.267 local terms energy: -133.365381 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -30.825 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -277.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711527 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.236 local terms energy: -94.780002 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -14.393 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -161.226229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.226229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.226229 (E_RNA) where: Base-Base interactions energy: -64.050 where: short stacking energy: -41.337 Base-Backbone interact. energy: 0.150 local terms energy: -97.326387 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -5.453 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -207.481569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.481569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.481569 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -57.026 Base-Backbone interact. energy: -0.643 local terms energy: -91.867484 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -10.728 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -180.837113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.837113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.837113 (E_RNA) where: Base-Base interactions energy: -89.754 where: short stacking energy: -53.992 Base-Backbone interact. energy: -0.285 local terms energy: -90.798919 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -470.657780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.657780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.657780 (E_RNA) where: Base-Base interactions energy: -313.616 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.208 local terms energy: -156.833931 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -462.634492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634492 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.004 local terms energy: -144.134676 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.604 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -428.157159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.157159 (E_RNA) where: Base-Base interactions energy: -277.930 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.042 local terms energy: -150.184987 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -401.766744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766744 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -126.761 Base-Backbone interact. energy: -1.232 local terms energy: -137.441475 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -383.369718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369718 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.307 local terms energy: -143.401317 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -380.492693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.492693 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -108.299 Base-Backbone interact. energy: 0.357 local terms energy: -116.774544 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -26.395 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -310.033434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.033434 (E_RNA) where: Base-Base interactions energy: -202.148 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.727 local terms energy: -107.158357 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -189.901118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.901118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.901118 (E_RNA) where: Base-Base interactions energy: -82.255 where: short stacking energy: -58.358 Base-Backbone interact. energy: 0.466 local terms energy: -108.112351 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -199.669428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.669428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.669428 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.709 local terms energy: -91.965740 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -162.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.761955 (E_RNA) where: Base-Base interactions energy: -71.235 where: short stacking energy: -32.333 Base-Backbone interact. energy: 0.744 local terms energy: -92.271533 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -470.064070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.064070 (E_RNA) where: Base-Base interactions energy: -316.296 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.387 local terms energy: -153.381053 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.504 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -457.961884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.961884 (E_RNA) where: Base-Base interactions energy: -315.130 where: short stacking energy: -127.191 Base-Backbone interact. energy: -0.030 local terms energy: -142.801259 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.480 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -445.386553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.386553 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.256 local terms energy: -136.823944 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -392.520089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520089 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -123.089 Base-Backbone interact. energy: -0.348 local terms energy: -128.166409 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -375.236721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236721 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.023 local terms energy: -131.512289 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -377.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.200628 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -118.871 Base-Backbone interact. energy: -1.211 local terms energy: -125.357481 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.588 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -320.263279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.263279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.263279 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -82.209 Base-Backbone interact. energy: 0.265 local terms energy: -109.196976 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -135.606752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.606752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.606752 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -40.031 Base-Backbone interact. energy: -0.710 local terms energy: -87.664468 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -154.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.806013 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -42.062 Base-Backbone interact. energy: 1.266 local terms energy: -93.318740 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -179.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.350064 (E_RNA) where: Base-Base interactions energy: -92.030 where: short stacking energy: -45.222 Base-Backbone interact. energy: -1.129 local terms energy: -86.190573 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -12.609 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -471.704323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704323 (E_RNA) where: Base-Base interactions energy: -324.261 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.037 local terms energy: -147.407233 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.420 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -442.615674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.615674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.615674 (E_RNA) where: Base-Base interactions energy: -312.101 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.084 local terms energy: -130.430077 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -445.641293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641293 (E_RNA) where: Base-Base interactions energy: -302.576 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.481 local terms energy: -142.584385 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -41.617 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -378.277639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277639 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.146 local terms energy: -118.205109 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -30.710 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -401.076892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.076892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076892 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -124.643 Base-Backbone interact. energy: 0.162 local terms energy: -137.438190 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -382.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297744 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.016 local terms energy: -125.705617 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -327.287808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.287808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.287808 (E_RNA) where: Base-Base interactions energy: -217.324 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.121 local terms energy: -109.842665 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -170.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.221548 (E_RNA) where: Base-Base interactions energy: -75.753 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.192 local terms energy: -94.276369 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -144.372188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.372188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.372188 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -36.827 Base-Backbone interact. energy: -1.426 local terms energy: -84.432397 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -134.734844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.734844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.734844 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.800 local terms energy: -89.803168 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -469.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.384014 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.708 local terms energy: -142.798987 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -43.868 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: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -454.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.115160 (E_RNA) where: Base-Base interactions energy: -310.168 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.030 local terms energy: -143.916392 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -457.673480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673480 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -131.564 Base-Backbone interact. energy: -1.226 local terms energy: -143.797269 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.247 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -414.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360525 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.591 local terms energy: -129.684379 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -394.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.637912 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.584 local terms energy: -130.827555 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -30.660 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -394.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800818 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.274 local terms energy: -121.127886 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -293.905289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.905289 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -82.231 Base-Backbone interact. energy: -1.091 local terms energy: -103.076832 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -206.338979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.338979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.338979 (E_RNA) where: Base-Base interactions energy: -111.237 where: short stacking energy: -64.232 Base-Backbone interact. energy: 0.653 local terms energy: -95.754487 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -14.238 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -131.607435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.607435 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.882 local terms energy: -83.050861 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -127.794925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794925 (E_RNA) where: Base-Base interactions energy: -55.648 where: short stacking energy: -38.071 Base-Backbone interact. energy: 0.141 local terms energy: -72.287082 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -9.897 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -469.496368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496368 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -141.338 Base-Backbone interact. energy: 0.039 local terms energy: -138.787374 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -433.534648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.534648 (E_RNA) where: Base-Base interactions energy: -287.213 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.453 local terms energy: -145.869108 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -426.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.827118 (E_RNA) where: Base-Base interactions energy: -292.550 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.302 local terms energy: -133.975764 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.367 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -411.649350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.649350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.649350 (E_RNA) where: Base-Base interactions energy: -294.334 where: short stacking energy: -117.401 Base-Backbone interact. energy: 2.371 local terms energy: -119.686159 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -382.282607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.282607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.282607 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -114.710 Base-Backbone interact. energy: 1.538 local terms energy: -119.952688 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.156 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: 400 Temperature: 1.150000 Total energy: -387.330971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330971 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -107.247 Base-Backbone interact. energy: -0.631 local terms energy: -125.509095 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -312.990749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.990749 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.645 local terms energy: -109.919132 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -19.787 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -186.918953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.918953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.918953 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -40.341 Base-Backbone interact. energy: -0.634 local terms energy: -88.330000 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -142.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.295258 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.529 local terms energy: -95.108267 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -7.338 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -128.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.618567 (E_RNA) where: Base-Base interactions energy: -63.665 where: short stacking energy: -42.297 Base-Backbone interact. energy: 0.926 local terms energy: -65.879630 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: 3.855 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -459.626950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.626950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.626950 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.369 local terms energy: -148.280764 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -445.377061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.377061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.377061 (E_RNA) where: Base-Base interactions energy: -302.611 where: short stacking energy: -130.832 Base-Backbone interact. energy: 1.067 local terms energy: -143.833056 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -443.343233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.343233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.343233 (E_RNA) where: Base-Base interactions energy: -300.691 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.015 local terms energy: -142.638041 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.488 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -425.335049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.335049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335049 (E_RNA) where: Base-Base interactions energy: -286.017 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.755 local terms energy: -138.563526 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -377.703281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.703281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.703281 (E_RNA) where: Base-Base interactions energy: -246.363 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.032 local terms energy: -131.308462 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -376.476619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476619 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.133 local terms energy: -121.061949 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -300.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.609692 (E_RNA) where: Base-Base interactions energy: -188.303 where: short stacking energy: -90.198 Base-Backbone interact. energy: 0.828 local terms energy: -113.135483 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -135.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.275303 (E_RNA) where: Base-Base interactions energy: -62.912 where: short stacking energy: -42.992 Base-Backbone interact. energy: 0.215 local terms energy: -72.577803 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -1.212 tors. eta vs tors. theta energy: -0.888 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -149.890586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.890586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.890586 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.087 local terms energy: -82.220629 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: 7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -128.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.245804 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.302 local terms energy: -86.636672 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -450.939491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.939491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939491 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -122.891 Base-Backbone interact. energy: -1.323 local terms energy: -135.215620 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -435.734781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.734781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734781 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -132.814 Base-Backbone interact. energy: -1.083 local terms energy: -136.407490 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -410.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.484662 (E_RNA) where: Base-Base interactions energy: -284.910 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.458 local terms energy: -125.116673 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -436.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.834981 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.108 local terms energy: -143.541885 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.970 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -381.676125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.676125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.676125 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.130 local terms energy: -123.726634 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -362.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271174 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.415 local terms energy: -120.495330 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -282.521629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521629 (E_RNA) where: Base-Base interactions energy: -177.777 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.319 local terms energy: -104.425451 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -141.402666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.402666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.402666 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.604 local terms energy: -88.923934 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -158.849127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.849127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.849127 (E_RNA) where: Base-Base interactions energy: -86.537 where: short stacking energy: -51.684 Base-Backbone interact. energy: -1.577 local terms energy: -70.735449 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -0.587 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -144.705311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.705311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.705311 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.657 local terms energy: -74.081020 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -464.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.490406 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -135.291 Base-Backbone interact. energy: 0.715 local terms energy: -148.675477 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.790 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -431.380774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.380774 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -130.189 Base-Backbone interact. energy: 0.050 local terms energy: -147.266390 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -423.679152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.679152 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.365 local terms energy: -134.166459 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.376 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -445.646267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.646267 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.208 local terms energy: -133.607349 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -37.783 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -401.240048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.240048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.240048 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.468 local terms energy: -118.821711 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -29.466 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: 403 Temperature: 1.150000 Total energy: -368.411611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.411611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411611 (E_RNA) where: Base-Base interactions energy: -248.051 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.803 local terms energy: -119.558140 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -304.237922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.237922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.237922 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -86.671 Base-Backbone interact. energy: 0.083 local terms energy: -104.870422 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -164.580366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.580366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.580366 (E_RNA) where: Base-Base interactions energy: -69.333 where: short stacking energy: -54.187 Base-Backbone interact. energy: 0.340 local terms energy: -95.587029 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -6.251 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: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -131.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.605978 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.360 local terms energy: -83.556418 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -143.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.828404 (E_RNA) where: Base-Base interactions energy: -57.787 where: short stacking energy: -43.689 Base-Backbone interact. energy: 1.859 local terms energy: -87.900934 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -6.613 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -460.909954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.909954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.909954 (E_RNA) where: Base-Base interactions energy: -322.058 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.772 local terms energy: -138.080108 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -426.563468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563468 (E_RNA) where: Base-Base interactions energy: -286.611 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.624 local terms energy: -139.328061 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.044 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -417.957633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957633 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -119.370 Base-Backbone interact. energy: -1.160 local terms energy: -129.950418 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -418.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.470894 (E_RNA) where: Base-Base interactions energy: -283.975 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.052 local terms energy: -134.443314 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.595 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -375.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.450017 (E_RNA) where: Base-Base interactions energy: -255.615 where: short stacking energy: -116.867 Base-Backbone interact. energy: -1.038 local terms energy: -118.796870 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -380.471083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.471083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.471083 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.035 local terms energy: -126.873337 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -295.090989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.090989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.090989 (E_RNA) where: Base-Base interactions energy: -183.600 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.236 local terms energy: -111.255664 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -150.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.933211 (E_RNA) where: Base-Base interactions energy: -65.060 where: short stacking energy: -63.675 Base-Backbone interact. energy: 1.201 local terms energy: -87.073827 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -16.245 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -169.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.036267 (E_RNA) where: Base-Base interactions energy: -71.124 where: short stacking energy: -44.704 Base-Backbone interact. energy: -1.113 local terms energy: -96.798997 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -124.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.278706 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.466 local terms energy: -70.649013 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -461.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.632052 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.058 local terms energy: -149.347929 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -432.962894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962894 (E_RNA) where: Base-Base interactions energy: -288.777 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.098 local terms energy: -144.087892 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -22.045 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -410.393609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.393609 (E_RNA) where: Base-Base interactions energy: -285.398 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.700 local terms energy: -124.296542 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -394.023639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023639 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.154 local terms energy: -132.769645 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -416.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357308 (E_RNA) where: Base-Base interactions energy: -279.315 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.413 local terms energy: -136.629282 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -391.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758532 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.542 local terms energy: -119.459606 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -278.679997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.679997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.679997 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.407 local terms energy: -101.316044 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -16.504 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -227.453863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.453863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.453863 (E_RNA) where: Base-Base interactions energy: -134.993 where: short stacking energy: -51.486 Base-Backbone interact. energy: -0.366 local terms energy: -92.095126 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -129.242852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.242852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.242852 (E_RNA) where: Base-Base interactions energy: -53.293 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.787 local terms energy: -75.162145 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -118.460366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460366 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.176 local terms energy: -85.166711 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -470.575383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.575383 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.574 local terms energy: -145.235596 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.655 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -432.312587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.312587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.312587 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -127.632 Base-Backbone interact. energy: -1.010 local terms energy: -143.210333 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -414.071548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.071548 (E_RNA) where: Base-Base interactions energy: -284.009 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.748 local terms energy: -129.314733 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -413.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.737912 (E_RNA) where: Base-Base interactions energy: -285.911 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.244 local terms energy: -127.582594 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -414.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.698995 (E_RNA) where: Base-Base interactions energy: -273.585 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.770 local terms energy: -140.344298 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -397.052553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.052553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.052553 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.733 local terms energy: -126.635281 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -324.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.025385 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -87.045 Base-Backbone interact. energy: 0.185 local terms energy: -108.490802 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -252.279716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.279716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.279716 (E_RNA) where: Base-Base interactions energy: -142.371 where: short stacking energy: -68.761 Base-Backbone interact. energy: -2.605 local terms energy: -107.303795 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.330 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -134.296819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.296819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.296819 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -53.943 Base-Backbone interact. energy: 1.938 local terms energy: -79.540946 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -129.354728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354728 (E_RNA) where: Base-Base interactions energy: -47.616 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.647 local terms energy: -81.091893 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -459.752673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.752673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752673 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -137.170 Base-Backbone interact. energy: 1.254 local terms energy: -145.322596 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -439.966741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966741 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.595 local terms energy: -141.806182 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -33.336 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -426.119236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.119236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.119236 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.558 local terms energy: -144.110287 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -40.593 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -425.480341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.480341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.480341 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.259 local terms energy: -134.962880 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -398.724349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.724349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724349 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.157 local terms energy: -128.856159 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -377.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804948 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -102.762 Base-Backbone interact. energy: 0.485 local terms energy: -128.110530 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -338.452063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.452063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.452063 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -104.123 Base-Backbone interact. energy: 0.803 local terms energy: -89.041788 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -260.762969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.762969 (E_RNA) where: Base-Base interactions energy: -162.023 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.402 local terms energy: -98.338185 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -136.091496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.091496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.091496 (E_RNA) where: Base-Base interactions energy: -51.881 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.187 local terms energy: -84.023231 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -131.278621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.278621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.278621 (E_RNA) where: Base-Base interactions energy: -57.126 where: short stacking energy: -46.841 Base-Backbone interact. energy: 4.103 local terms energy: -78.255163 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.729 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -468.559594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559594 (E_RNA) where: Base-Base interactions energy: -324.842 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.125 local terms energy: -143.592147 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -16.923 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -451.857247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857247 (E_RNA) where: Base-Base interactions energy: -311.805 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.458 local terms energy: -139.594345 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -423.387989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.387989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.387989 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.332 local terms energy: -138.251418 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -416.794342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.794342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.794342 (E_RNA) where: Base-Base interactions energy: -283.889 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.156 local terms energy: -132.748960 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -416.079919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.079919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.079919 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -122.344 Base-Backbone interact. energy: 2.795 local terms energy: -128.593981 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -363.537487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.537487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537487 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.455 local terms energy: -129.099478 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -323.413428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.413428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.413428 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -92.901 Base-Backbone interact. energy: -1.229 local terms energy: -103.300701 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -20.361 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -243.026352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026352 (E_RNA) where: Base-Base interactions energy: -150.446 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.819 local terms energy: -91.761671 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -126.374248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.374248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.374248 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.239 local terms energy: -88.471705 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -2.938 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: 408 Temperature: 1.350000 Total energy: -123.076020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.076020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.076020 (E_RNA) where: Base-Base interactions energy: -43.422 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.402 local terms energy: -79.251952 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -462.859400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859400 (E_RNA) where: Base-Base interactions energy: -324.005 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.048 local terms energy: -138.805982 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -450.758054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.758054 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.994 local terms energy: -134.059245 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.125 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -398.593586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.593586 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.179 local terms energy: -132.963758 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -36.512 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -401.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.792012 (E_RNA) where: Base-Base interactions energy: -266.902 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.009 local terms energy: -134.881431 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -384.894268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.894268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.894268 (E_RNA) where: Base-Base interactions energy: -271.861 where: short stacking energy: -115.522 Base-Backbone interact. energy: -0.201 local terms energy: -112.832910 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -31.688 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -344.370179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.370179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.370179 (E_RNA) where: Base-Base interactions energy: -236.085 where: short stacking energy: -98.223 Base-Backbone interact. energy: -0.139 local terms energy: -108.146831 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -24.711 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -352.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.918891 (E_RNA) where: Base-Base interactions energy: -234.707 where: short stacking energy: -98.981 Base-Backbone interact. energy: -1.081 local terms energy: -117.130760 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -151.626769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.626769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.626769 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.258 local terms energy: -90.525998 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -232.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733115 (E_RNA) where: Base-Base interactions energy: -126.136 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.166 local terms energy: -106.431349 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -130.105785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.105785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.105785 (E_RNA) where: Base-Base interactions energy: -54.365 where: short stacking energy: -47.871 Base-Backbone interact. energy: -1.332 local terms energy: -74.409206 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -466.777221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777221 (E_RNA) where: Base-Base interactions energy: -310.516 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.378 local terms energy: -155.883697 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -446.436621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.436621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.436621 (E_RNA) where: Base-Base interactions energy: -308.827 where: short stacking energy: -120.189 Base-Backbone interact. energy: -1.099 local terms energy: -136.511008 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.231 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -391.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.842009 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.226 local terms energy: -122.220342 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -404.634640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.634640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.634640 (E_RNA) where: Base-Base interactions energy: -286.717 where: short stacking energy: -122.993 Base-Backbone interact. energy: 2.085 local terms energy: -120.002269 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -29.303 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -342.958680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.958680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.958680 (E_RNA) where: Base-Base interactions energy: -223.740 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.289 local terms energy: -118.930031 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.784 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -361.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.577756 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.415 local terms energy: -120.566801 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -348.062888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062888 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.499 local terms energy: -124.562662 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -24.582 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -146.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.187994 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -63.607 Base-Backbone interact. energy: -1.336 local terms energy: -79.719181 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -221.625626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.625626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.625626 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.685 local terms energy: -89.276501 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -9.093 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -131.154706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.154706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.154706 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -31.936 Base-Backbone interact. energy: -1.616 local terms energy: -76.360183 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -465.002023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.002023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.002023 (E_RNA) where: Base-Base interactions energy: -311.023 where: short stacking energy: -129.355 Base-Backbone interact. energy: -1.169 local terms energy: -152.809517 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -420.588151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.588151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588151 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.007 local terms energy: -137.751146 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -419.893126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.893126 (E_RNA) where: Base-Base interactions energy: -293.404 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.533 local terms energy: -125.955500 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -30.643 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -424.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.490200 (E_RNA) where: Base-Base interactions energy: -300.633 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.230 local terms energy: -123.627108 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.691 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -353.731808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.731808 (E_RNA) where: Base-Base interactions energy: -236.820 where: short stacking energy: -106.872 Base-Backbone interact. energy: -1.682 local terms energy: -115.229564 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -366.452944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.452944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.452944 (E_RNA) where: Base-Base interactions energy: -238.867 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.799 local terms energy: -126.786606 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -345.660032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.660032 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.075 local terms energy: -121.448621 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.649 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -232.682819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.682819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.682819 (E_RNA) where: Base-Base interactions energy: -136.044 where: short stacking energy: -60.523 Base-Backbone interact. energy: -1.086 local terms energy: -95.552538 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -7.188 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -139.562192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.562192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.562192 (E_RNA) where: Base-Base interactions energy: -66.609 where: short stacking energy: -46.867 Base-Backbone interact. energy: 0.466 local terms energy: -73.419589 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.688 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -119.906891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.906891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.906891 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -38.272 Base-Backbone interact. energy: -1.588 local terms energy: -78.545166 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: 1.011 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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -475.595783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.595783 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.034 local terms energy: -146.775946 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -426.889375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.889375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.889375 (E_RNA) where: Base-Base interactions energy: -289.898 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.192 local terms energy: -135.799813 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -13.758 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: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -437.774541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.774541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.774541 (E_RNA) where: Base-Base interactions energy: -305.154 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.216 local terms energy: -132.405007 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -402.370199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.370199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370199 (E_RNA) where: Base-Base interactions energy: -269.064 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.004 local terms energy: -133.301938 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -380.360939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.360939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.360939 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.073 local terms energy: -129.771429 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -324.218811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.218811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.218811 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.765 local terms energy: -106.390649 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -353.375395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375395 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.166 local terms energy: -121.136499 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -243.882123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.882123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882123 (E_RNA) where: Base-Base interactions energy: -137.984 where: short stacking energy: -66.787 Base-Backbone interact. energy: -1.283 local terms energy: -104.615673 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -131.396694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.396694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.396694 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.535 local terms energy: -82.591550 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -119.463420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.463420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.463420 (E_RNA) where: Base-Base interactions energy: -33.417 where: short stacking energy: -23.312 Base-Backbone interact. energy: -0.684 local terms energy: -85.362331 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -444.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.349454 (E_RNA) where: Base-Base interactions energy: -301.284 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.072 local terms energy: -142.993812 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -444.885758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.885758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885758 (E_RNA) where: Base-Base interactions energy: -314.774 where: short stacking energy: -132.943 Base-Backbone interact. energy: 0.205 local terms energy: -130.316746 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -410.733310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.733310 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -117.593 Base-Backbone interact. energy: 0.233 local terms energy: -142.238953 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -401.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250962 (E_RNA) where: Base-Base interactions energy: -269.891 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.239 local terms energy: -131.121837 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -36.649 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -415.175759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175759 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.065 local terms energy: -132.221502 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -36.008 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -342.410021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.410021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.410021 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -99.098 Base-Backbone interact. energy: 0.237 local terms energy: -114.498274 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -23.895 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -314.522758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.522758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.522758 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.043 local terms energy: -104.092036 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -248.643690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.643690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.643690 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -64.985 Base-Backbone interact. energy: 2.057 local terms energy: -103.946649 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -12.359 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -128.868478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.868478 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.616 local terms energy: -89.877130 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -134.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.592136 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -40.152 Base-Backbone interact. energy: 1.713 local terms energy: -79.934838 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -442.922568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.922568 (E_RNA) where: Base-Base interactions energy: -306.410 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.848 local terms energy: -137.360942 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -437.534851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.534851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.534851 (E_RNA) where: Base-Base interactions energy: -300.577 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.050 local terms energy: -136.907786 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.699 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -412.449262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.449262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.449262 (E_RNA) where: Base-Base interactions energy: -277.501 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.318 local terms energy: -134.630117 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -412.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713185 (E_RNA) where: Base-Base interactions energy: -276.566 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.425 local terms energy: -135.722955 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.300 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -388.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641286 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.044 local terms energy: -130.958547 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -14.634 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -336.772211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.772211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.772211 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.136 local terms energy: -111.654315 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -332.869655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869655 (E_RNA) where: Base-Base interactions energy: -212.069 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.250 local terms energy: -120.550587 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -28.192 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -232.497646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497646 (E_RNA) where: Base-Base interactions energy: -130.779 where: short stacking energy: -62.365 Base-Backbone interact. energy: -1.154 local terms energy: -100.564508 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -141.012608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.012608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.012608 (E_RNA) where: Base-Base interactions energy: -52.157 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.222 local terms energy: -88.633802 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -7.018 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -140.919093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.919093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.919093 (E_RNA) where: Base-Base interactions energy: -73.040 where: short stacking energy: -43.588 Base-Backbone interact. energy: 0.124 local terms energy: -68.002708 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -451.684622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684622 (E_RNA) where: Base-Base interactions energy: -311.539 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.677 local terms energy: -139.468618 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -432.807947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807947 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.570 local terms energy: -138.449788 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.200 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -429.330368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.330368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.330368 (E_RNA) where: Base-Base interactions energy: -293.387 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.545 local terms energy: -135.398231 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -424.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.183958 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.374 local terms energy: -137.097510 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -394.460099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.460099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.460099 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.184 local terms energy: -130.064035 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -377.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.756903 (E_RNA) where: Base-Base interactions energy: -231.711 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.229 local terms energy: -145.817004 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.236 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -326.423758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.423758 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.309 local terms energy: -110.154054 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -243.646284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.646284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.646284 (E_RNA) where: Base-Base interactions energy: -155.944 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.832 local terms energy: -86.869648 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -145.309871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.309871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.309871 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.276 local terms energy: -90.504561 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -122.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241141 (E_RNA) where: Base-Base interactions energy: -29.451 where: short stacking energy: -26.739 Base-Backbone interact. energy: 0.098 local terms energy: -92.888126 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -448.789407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.789407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.789407 (E_RNA) where: Base-Base interactions energy: -302.518 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.323 local terms energy: -145.948007 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -43.731 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: 416 Temperature: 0.950000 Total energy: -453.287431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.287431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287431 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.615 local terms energy: -138.286959 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -426.429171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.429171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.429171 (E_RNA) where: Base-Base interactions energy: -293.950 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.791 local terms energy: -131.688287 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -418.723186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.723186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.723186 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -114.848 Base-Backbone interact. energy: -1.192 local terms energy: -126.822982 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -35.760 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -386.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.693491 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -115.859 Base-Backbone interact. energy: 1.124 local terms energy: -121.661009 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -32.501 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -354.102739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.102739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.102739 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.036 local terms energy: -117.852284 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -30.729 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -336.130929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.130929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.130929 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.362 local terms energy: -102.316634 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -255.215699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215699 (E_RNA) where: Base-Base interactions energy: -161.254 where: short stacking energy: -73.812 Base-Backbone interact. energy: 0.634 local terms energy: -94.595806 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.314 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -121.431388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431388 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -28.005 Base-Backbone interact. energy: 1.829 local terms energy: -83.288570 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -133.628449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628449 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.141 local terms energy: -87.070891 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -452.823136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.823136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823136 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.002 local terms energy: -142.915253 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -427.143393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.143393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.143393 (E_RNA) where: Base-Base interactions energy: -295.591 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.399 local terms energy: -131.153290 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -439.666504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.666504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.666504 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.761 local terms energy: -131.756753 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.979 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -414.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.685438 (E_RNA) where: Base-Base interactions energy: -264.607 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.010 local terms energy: -150.068737 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.060 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -373.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986812 (E_RNA) where: Base-Base interactions energy: -237.183 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.076 local terms energy: -136.727967 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -364.760032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.760032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.760032 (E_RNA) where: Base-Base interactions energy: -236.810 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.173 local terms energy: -127.777341 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -373.283087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.283087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.283087 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.386 local terms energy: -115.268450 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -33.996 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -243.721168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.721168 (E_RNA) where: Base-Base interactions energy: -148.480 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.971 local terms energy: -94.269763 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -10.252 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -131.545325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.545325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.545325 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -24.721 Base-Backbone interact. energy: 0.065 local terms energy: -91.937568 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -22.030 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -130.825472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.825472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.825472 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -49.025 Base-Backbone interact. energy: -0.203 local terms energy: -81.597482 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -18.775 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -465.314379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314379 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -144.324 Base-Backbone interact. energy: 1.511 local terms energy: -155.095971 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -446.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.712009 (E_RNA) where: Base-Base interactions energy: -305.726 where: short stacking energy: -130.619 Base-Backbone interact. energy: 0.217 local terms energy: -141.202651 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -447.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.425094 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -127.830 Base-Backbone interact. energy: -0.423 local terms energy: -141.322472 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -400.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625097 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.524 local terms energy: -134.638297 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -377.978164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.978164 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.774 local terms energy: -122.313827 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -336.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.891379 (E_RNA) where: Base-Base interactions energy: -223.709 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.112 local terms energy: -113.070307 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -348.412678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.412678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412678 (E_RNA) where: Base-Base interactions energy: -230.077 where: short stacking energy: -97.795 Base-Backbone interact. energy: 0.479 local terms energy: -118.814206 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -25.774 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -246.694490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.694490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.694490 (E_RNA) where: Base-Base interactions energy: -148.501 where: short stacking energy: -64.587 Base-Backbone interact. energy: 0.442 local terms energy: -98.635367 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -138.670121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670121 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.295 local terms energy: -94.348822 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -6.498 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.358497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.358497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.358497 (E_RNA) where: Base-Base interactions energy: -42.143 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.550 local terms energy: -84.665580 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: 1.542 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -457.430473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.430473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.430473 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.011 local terms energy: -145.975513 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.301 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -437.022278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.022278 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.093 local terms energy: -135.979619 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -42.656 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -422.042003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.042003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.042003 (E_RNA) where: Base-Base interactions energy: -286.911 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.121 local terms energy: -135.009673 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -399.483767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.483767 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -103.641 Base-Backbone interact. energy: 1.344 local terms energy: -128.762305 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -384.405565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405565 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.957 local terms energy: -130.771223 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.187 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -372.262771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.262771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.262771 (E_RNA) where: Base-Base interactions energy: -252.162 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.247 local terms energy: -119.853920 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -34.727 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -354.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955155 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.503 local terms energy: -118.090834 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -230.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.120968 (E_RNA) where: Base-Base interactions energy: -140.983 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.481 local terms energy: -88.656507 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -132.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990506 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -43.774 Base-Backbone interact. energy: 3.523 local terms energy: -89.952626 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -5.624 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.507088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.507088 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -32.847 Base-Backbone interact. energy: -1.325 local terms energy: -78.178098 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -444.071618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071618 (E_RNA) where: Base-Base interactions energy: -296.146 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.305 local terms energy: -147.620929 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -458.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.273966 (E_RNA) where: Base-Base interactions energy: -313.803 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.202 local terms energy: -144.269173 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -416.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054970 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.149 local terms energy: -125.933722 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -31.998 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -400.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.982964 (E_RNA) where: Base-Base interactions energy: -274.611 where: short stacking energy: -121.103 Base-Backbone interact. energy: 1.409 local terms energy: -127.781291 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -351.536925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.536925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.536925 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.162 local terms energy: -117.708941 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -377.014799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014799 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -94.134 Base-Backbone interact. energy: 0.502 local terms energy: -121.147539 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -341.172181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.172181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.172181 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -99.101 Base-Backbone interact. energy: -1.327 local terms energy: -109.290561 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -25.354 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -236.246416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.246416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.246416 (E_RNA) where: Base-Base interactions energy: -142.789 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.793 local terms energy: -92.664797 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -10.205 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -146.625325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.625325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.625325 (E_RNA) where: Base-Base interactions energy: -56.666 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.370 local terms energy: -89.590024 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -0.101 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -124.584554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584554 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.747 local terms energy: -86.468288 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -450.779019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779019 (E_RNA) where: Base-Base interactions energy: -298.385 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.548 local terms energy: -151.846427 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -459.540901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540901 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.267 local terms energy: -135.993238 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -40.842 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -413.496668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.496668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.496668 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.616 local terms energy: -133.889429 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -15.220 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -370.452793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.452793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452793 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -106.736 Base-Backbone interact. energy: 0.389 local terms energy: -126.970503 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -34.340 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -389.660708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.660708 (E_RNA) where: Base-Base interactions energy: -269.883 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.111 local terms energy: -119.667427 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -359.213508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.213508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213508 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.119 local terms energy: -113.848955 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -324.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.007971 (E_RNA) where: Base-Base interactions energy: -199.591 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.538 local terms energy: -123.878383 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -269.468132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.468132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468132 (E_RNA) where: Base-Base interactions energy: -165.154 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.952 local terms energy: -103.362619 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -139.096205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.096205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.096205 (E_RNA) where: Base-Base interactions energy: -53.304 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.103 local terms energy: -85.690063 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -9.919 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -126.135506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.135506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.135506 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -45.912 Base-Backbone interact. energy: -0.272 local terms energy: -75.167294 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -473.381582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.381582 (E_RNA) where: Base-Base interactions energy: -330.045 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.062 local terms energy: -143.273964 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.977 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -448.501561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501561 (E_RNA) where: Base-Base interactions energy: -295.560 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.109 local terms energy: -152.832680 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.756 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -428.691316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.691316 (E_RNA) where: Base-Base interactions energy: -291.025 where: short stacking energy: -124.990 Base-Backbone interact. energy: -1.618 local terms energy: -136.048262 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -375.951581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.951581 (E_RNA) where: Base-Base interactions energy: -247.993 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.400 local terms energy: -127.558377 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -30.105 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: 422 Temperature: 1.100000 Total energy: -363.639848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.639848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.639848 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -102.345 Base-Backbone interact. energy: 0.392 local terms energy: -127.076695 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -364.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934216 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.080 local terms energy: -128.005850 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.018 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -340.697403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.697403 (E_RNA) where: Base-Base interactions energy: -237.834 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.092 local terms energy: -102.771553 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -23.109 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -251.797069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.797069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.797069 (E_RNA) where: Base-Base interactions energy: -152.451 where: short stacking energy: -83.809 Base-Backbone interact. energy: 0.960 local terms energy: -100.306498 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -17.690 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -132.043327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.043327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.043327 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -37.824 Base-Backbone interact. energy: 0.601 local terms energy: -94.317354 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -140.410229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410229 (E_RNA) where: Base-Base interactions energy: -56.396 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.223 local terms energy: -83.791443 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.329 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -464.503389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.503389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.503389 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.606 local terms energy: -147.083933 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.305 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -437.889928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.889928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.889928 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.887 local terms energy: -133.300314 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -440.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.493980 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.314 local terms energy: -140.453501 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -405.716085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.716085 (E_RNA) where: Base-Base interactions energy: -282.884 where: short stacking energy: -112.900 Base-Backbone interact. energy: 0.174 local terms energy: -123.006069 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -384.098550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.098550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.098550 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.113 local terms energy: -122.137663 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -334.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.967103 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.267 local terms energy: -101.503905 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -22.851 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -357.742683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.742683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742683 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.045 local terms energy: -124.814331 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -232.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496507 (E_RNA) where: Base-Base interactions energy: -138.260 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.598 local terms energy: -93.638593 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -131.732675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.732675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.732675 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.480 local terms energy: -75.799664 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -123.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.768357 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -36.315 Base-Backbone interact. energy: 0.352 local terms energy: -84.349719 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -0.233 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -464.930784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930784 (E_RNA) where: Base-Base interactions energy: -321.816 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.441 local terms energy: -142.674212 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -435.405544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.405544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.405544 (E_RNA) where: Base-Base interactions energy: -292.047 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.874 local terms energy: -142.484626 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -437.909050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.909050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.909050 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.747 local terms energy: -144.225917 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.667 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -389.926299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926299 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.597 local terms energy: -121.665039 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -33.182 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -335.099707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.099707 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -96.052 Base-Backbone interact. energy: 1.834 local terms energy: -108.999494 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -342.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011777 (E_RNA) where: Base-Base interactions energy: -241.072 where: short stacking energy: -98.014 Base-Backbone interact. energy: 1.199 local terms energy: -102.139370 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -30.615 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -360.212779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.212779 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -99.518 Base-Backbone interact. energy: 0.679 local terms energy: -122.332442 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -243.026152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026152 (E_RNA) where: Base-Base interactions energy: -148.096 where: short stacking energy: -65.513 Base-Backbone interact. energy: 0.674 local terms energy: -95.604281 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -128.612484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612484 (E_RNA) where: Base-Base interactions energy: -38.449 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.534 local terms energy: -89.630211 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -2.273 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -125.111849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.111849 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.138 local terms energy: -82.171096 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -473.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226040 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.907 local terms energy: -143.056191 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.977 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -445.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.728301 (E_RNA) where: Base-Base interactions energy: -308.490 where: short stacking energy: -127.606 Base-Backbone interact. energy: -1.160 local terms energy: -136.078752 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -424.924281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.924281 (E_RNA) where: Base-Base interactions energy: -300.054 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.720 local terms energy: -124.149993 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.641 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -371.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.791601 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.237 local terms energy: -133.332643 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -34.431 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -394.040284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040284 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.623 local terms energy: -127.746536 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -360.920089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.920089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.920089 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.487 local terms energy: -131.445467 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -317.826114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.826114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.826114 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.329 local terms energy: -107.242197 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -233.895610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895610 (E_RNA) where: Base-Base interactions energy: -143.193 where: short stacking energy: -63.456 Base-Backbone interact. energy: -1.108 local terms energy: -89.594388 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -137.834303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.834303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.834303 (E_RNA) where: Base-Base interactions energy: -52.248 where: short stacking energy: -41.506 Base-Backbone interact. energy: 0.333 local terms energy: -85.919121 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -1.453 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -149.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.475689 (E_RNA) where: Base-Base interactions energy: -72.989 where: short stacking energy: -52.996 Base-Backbone interact. energy: 0.134 local terms energy: -76.621093 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -1.888 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: 426 Temperature: 0.900000 Total energy: -462.397546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.397546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.397546 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.297 local terms energy: -145.692633 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -45.629 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -457.008496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.008496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.008496 (E_RNA) where: Base-Base interactions energy: -310.343 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.025 local terms energy: -146.639940 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -46.009 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -435.062638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.062638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.062638 (E_RNA) where: Base-Base interactions energy: -296.740 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.342 local terms energy: -137.981264 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -393.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.081369 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -110.559 Base-Backbone interact. energy: -1.388 local terms energy: -116.899749 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -399.886951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.886951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.886951 (E_RNA) where: Base-Base interactions energy: -267.979 where: short stacking energy: -116.040 Base-Backbone interact. energy: -1.007 local terms energy: -130.900676 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -381.465186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.465186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465186 (E_RNA) where: Base-Base interactions energy: -253.752 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.102 local terms energy: -127.610663 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -329.183080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.183080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183080 (E_RNA) where: Base-Base interactions energy: -206.434 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.258 local terms energy: -122.490410 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -256.859191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.859191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.859191 (E_RNA) where: Base-Base interactions energy: -153.541 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.554 local terms energy: -102.764049 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -21.487 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -125.927116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.927116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.927116 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.536 local terms energy: -70.916950 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.990 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -126.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276695 (E_RNA) where: Base-Base interactions energy: -42.361 where: short stacking energy: -36.406 Base-Backbone interact. energy: 0.010 local terms energy: -83.926216 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -463.850204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850204 (E_RNA) where: Base-Base interactions energy: -320.039 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.005 local terms energy: -143.805409 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -441.267323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.267323 (E_RNA) where: Base-Base interactions energy: -290.031 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.561 local terms energy: -150.675471 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -453.728452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.728452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.728452 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.121 local terms energy: -135.648884 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -394.165099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165099 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -106.449 Base-Backbone interact. energy: -1.449 local terms energy: -124.887582 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -29.783 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -366.083309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.083309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.083309 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -103.925 Base-Backbone interact. energy: -1.106 local terms energy: -119.760420 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -348.231739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.231739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.231739 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.774 local terms energy: -122.136472 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.763 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -326.038424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.038424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038424 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -86.432 Base-Backbone interact. energy: -1.017 local terms energy: -116.397980 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -26.307 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -249.200848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200848 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.553 local terms energy: -98.166895 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -121.881480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.881480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.881480 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -40.844 Base-Backbone interact. energy: 0.115 local terms energy: -75.288631 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 0.562 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -129.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.535776 (E_RNA) where: Base-Base interactions energy: -43.341 where: short stacking energy: -40.012 Base-Backbone interact. energy: 1.873 local terms energy: -88.067564 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -18.040 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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -440.230897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.230897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.230897 (E_RNA) where: Base-Base interactions energy: -307.985 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.499 local terms energy: -131.746361 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -458.014720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.014720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014720 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.022 local terms energy: -145.450611 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -449.165709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.165709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.165709 (E_RNA) where: Base-Base interactions energy: -316.283 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.005 local terms energy: -132.877766 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -41.765 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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -396.218995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218995 (E_RNA) where: Base-Base interactions energy: -269.690 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.235 local terms energy: -126.294173 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -371.780237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.780237 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.408 local terms energy: -130.451099 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -330.060137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.060137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.060137 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.434 local terms energy: -101.603436 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -28.225 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -351.019758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.019758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.019758 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.307 local terms energy: -104.807810 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -229.925570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.925570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.925570 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.480 local terms energy: -106.131557 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -12.860 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -139.487391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.487391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.487391 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -54.038 Base-Backbone interact. energy: 0.113 local terms energy: -76.593462 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -11.425 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -125.524834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524834 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -38.341 Base-Backbone interact. energy: 1.153 local terms energy: -86.043148 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -10.966 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -450.081613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.081613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.081613 (E_RNA) where: Base-Base interactions energy: -306.716 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.559 local terms energy: -142.806283 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -457.924595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.924595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.924595 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.220 local terms energy: -140.918560 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -41.769 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -457.104484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104484 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.051 local terms energy: -139.430558 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -401.915295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.915295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915295 (E_RNA) where: Base-Base interactions energy: -270.798 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.494 local terms energy: -130.623293 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -363.045947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.045947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045947 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.506 local terms energy: -121.909459 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -27.448 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -338.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067296 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.587 local terms energy: -117.882188 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -328.306841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.306841 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -86.796 Base-Backbone interact. energy: 0.490 local terms energy: -99.641724 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.582 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -245.301663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.301663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.301663 (E_RNA) where: Base-Base interactions energy: -137.975 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.154 local terms energy: -107.173087 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -14.875 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -135.385614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.385614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.385614 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -53.053 Base-Backbone interact. energy: 1.850 local terms energy: -74.057063 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -127.598469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.598469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.598469 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.340 local terms energy: -88.816665 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -2.255 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -478.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059753 (E_RNA) where: Base-Base interactions energy: -324.956 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.201 local terms energy: -152.903075 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.337 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -440.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.439765 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.614 local terms energy: -138.864983 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -432.847420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.847420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.847420 (E_RNA) where: Base-Base interactions energy: -298.601 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.597 local terms energy: -133.649576 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -396.803452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.803452 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.278 local terms energy: -128.071610 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -366.660868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.660868 (E_RNA) where: Base-Base interactions energy: -239.146 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.088 local terms energy: -127.426301 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.822 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -333.648479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.648479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.648479 (E_RNA) where: Base-Base interactions energy: -222.308 where: short stacking energy: -86.677 Base-Backbone interact. energy: -0.049 local terms energy: -111.291477 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -19.834 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -321.930065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.930065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.930065 (E_RNA) where: Base-Base interactions energy: -218.151 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.297 local terms energy: -102.482394 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -247.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.798887 (E_RNA) where: Base-Base interactions energy: -149.579 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.192 local terms energy: -98.027063 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -123.759561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.759561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.759561 (E_RNA) where: Base-Base interactions energy: -50.322 where: short stacking energy: -25.798 Base-Backbone interact. energy: 4.882 local terms energy: -78.320017 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -121.468970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.468970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.468970 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -40.813 Base-Backbone interact. energy: -1.007 local terms energy: -72.766689 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -475.120901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.120901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.120901 (E_RNA) where: Base-Base interactions energy: -326.082 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.583 local terms energy: -148.455525 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -441.235279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.235279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.235279 (E_RNA) where: Base-Base interactions energy: -310.422 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.127 local terms energy: -130.686283 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -426.718052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.718052 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.510 local terms energy: -144.099007 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -426.638415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.638415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.638415 (E_RNA) where: Base-Base interactions energy: -285.746 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.303 local terms energy: -140.589215 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -356.711016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711016 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -104.101 Base-Backbone interact. energy: 0.119 local terms energy: -122.627452 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -361.613691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.613691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.613691 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.239 local terms energy: -126.435624 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -29.895 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: 431 Temperature: 1.200000 Total energy: -332.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.475267 (E_RNA) where: Base-Base interactions energy: -215.807 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.482 local terms energy: -116.186717 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -25.020 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: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -274.758504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.758504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.758504 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -80.977 Base-Backbone interact. energy: 2.957 local terms energy: -102.688481 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -123.253454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.253454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.253454 (E_RNA) where: Base-Base interactions energy: -30.014 where: short stacking energy: -25.029 Base-Backbone interact. energy: -0.833 local terms energy: -92.406158 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -14.297 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -149.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.232978 (E_RNA) where: Base-Base interactions energy: -54.777 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.718 local terms energy: -93.738420 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -7.634 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -460.922938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.922938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.922938 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.081 local terms energy: -149.455432 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.689 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -443.826709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.826709 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.136 local terms energy: -135.528314 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -446.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.279094 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.809 local terms energy: -138.148311 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -425.660071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.660071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.660071 (E_RNA) where: Base-Base interactions energy: -286.477 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.027 local terms energy: -139.155687 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -332.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.594474 (E_RNA) where: Base-Base interactions energy: -207.059 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.698 local terms energy: -124.837894 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -22.647 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -323.259074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.259074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.259074 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.393 local terms energy: -114.293257 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -351.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.489589 (E_RNA) where: Base-Base interactions energy: -240.056 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.901 local terms energy: -110.533114 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -257.109859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.109859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.109859 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.093 local terms energy: -109.675965 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -142.077433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.077433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.077433 (E_RNA) where: Base-Base interactions energy: -50.806 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.710 local terms energy: -90.560591 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -116.932882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.932882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.932882 (E_RNA) where: Base-Base interactions energy: -34.663 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.709 local terms energy: -81.560223 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.091 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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -464.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327727 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.103 local terms energy: -150.571853 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -448.795179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.795179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795179 (E_RNA) where: Base-Base interactions energy: -303.238 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.873 local terms energy: -144.684131 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -434.036903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036903 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.782 local terms energy: -147.307960 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.041 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -402.561951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.561951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.561951 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.538 local terms energy: -138.814776 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.955 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -334.650597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650597 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.242 local terms energy: -117.733894 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -330.669235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669235 (E_RNA) where: Base-Base interactions energy: -216.538 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.457 local terms energy: -113.674065 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -290.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886395 (E_RNA) where: Base-Base interactions energy: -177.075 where: short stacking energy: -74.669 Base-Backbone interact. energy: 0.036 local terms energy: -113.847199 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -16.060 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -256.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.780665 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.106 local terms energy: -93.176270 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -139.999236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.999236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.999236 (E_RNA) where: Base-Base interactions energy: -66.549 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.528 local terms energy: -72.922217 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -127.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.073285 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.497 local terms energy: -93.958870 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -465.236717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236717 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.294 local terms energy: -146.057372 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -449.288337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288337 (E_RNA) where: Base-Base interactions energy: -314.782 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.632 local terms energy: -133.874210 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.002 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -418.338892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.338892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.338892 (E_RNA) where: Base-Base interactions energy: -266.489 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.007 local terms energy: -151.842181 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -398.341805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341805 (E_RNA) where: Base-Base interactions energy: -271.395 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.394 local terms energy: -126.552612 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -320.718639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718639 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -79.549 Base-Backbone interact. energy: 1.571 local terms energy: -112.944516 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.836 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -346.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.636714 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -98.427 Base-Backbone interact. energy: 2.967 local terms energy: -106.661005 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -246.404436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.404436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.404436 (E_RNA) where: Base-Base interactions energy: -150.409 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.984 local terms energy: -95.012292 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -14.229 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -254.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.256730 (E_RNA) where: Base-Base interactions energy: -155.678 where: short stacking energy: -69.086 Base-Backbone interact. energy: 0.180 local terms energy: -98.758672 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -141.833075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.833075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.833075 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.321 local terms energy: -88.247225 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -5.246 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -147.674550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.674550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.674550 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -36.720 Base-Backbone interact. energy: -1.342 local terms energy: -81.245672 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -458.613330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.613330 (E_RNA) where: Base-Base interactions energy: -319.585 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.578 local terms energy: -138.450399 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -13.064 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -453.300445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.300445 (E_RNA) where: Base-Base interactions energy: -310.135 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.805 local terms energy: -142.360415 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -408.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.451055 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -122.464 Base-Backbone interact. energy: -1.314 local terms energy: -142.358269 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -412.626337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.626337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.626337 (E_RNA) where: Base-Base interactions energy: -276.690 where: short stacking energy: -106.144 Base-Backbone interact. energy: -0.122 local terms energy: -135.813996 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -18.398 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -331.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.073108 (E_RNA) where: Base-Base interactions energy: -220.290 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.284 local terms energy: -110.499605 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -352.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328587 (E_RNA) where: Base-Base interactions energy: -239.241 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.571 local terms energy: -112.516305 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -9.236 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -268.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359903 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.402 local terms energy: -108.531316 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -247.111249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.111249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.111249 (E_RNA) where: Base-Base interactions energy: -159.868 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.471 local terms energy: -86.772779 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -12.102 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -145.626433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.626433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.626433 (E_RNA) where: Base-Base interactions energy: -50.941 where: short stacking energy: -50.941 Base-Backbone interact. energy: -2.128 local terms energy: -92.556770 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.022 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -175.187220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.187220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.187220 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.918 local terms energy: -88.427126 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -457.239614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.239614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.239614 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.348 local terms energy: -145.654183 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -443.727894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727894 (E_RNA) where: Base-Base interactions energy: -303.654 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.030 local terms energy: -140.043932 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -401.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.314306 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.343 local terms energy: -139.338050 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.091 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -403.453848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.453848 (E_RNA) where: Base-Base interactions energy: -274.044 where: short stacking energy: -117.358 Base-Backbone interact. energy: -1.186 local terms energy: -128.223416 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -357.627426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.627426 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -101.776 Base-Backbone interact. energy: 0.294 local terms energy: -122.358969 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -348.492695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.492695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.492695 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -101.981 Base-Backbone interact. energy: -1.160 local terms energy: -109.592474 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -26.446 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -275.583125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.583125 (E_RNA) where: Base-Base interactions energy: -173.004 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.286 local terms energy: -102.293614 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -257.350322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.350322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.350322 (E_RNA) where: Base-Base interactions energy: -154.475 where: short stacking energy: -73.083 Base-Backbone interact. energy: -1.548 local terms energy: -101.327423 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -21.304 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -133.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.919680 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -40.205 Base-Backbone interact. energy: 0.462 local terms energy: -85.735515 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -123.714899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.714899 (E_RNA) where: Base-Base interactions energy: -47.057 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.417 local terms energy: -76.240373 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -447.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.084330 (E_RNA) where: Base-Base interactions energy: -302.669 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.032 local terms energy: -144.383662 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -409.766418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.766418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.766418 (E_RNA) where: Base-Base interactions energy: -272.245 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.331 local terms energy: -137.189809 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -435.221879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.221879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221879 (E_RNA) where: Base-Base interactions energy: -287.647 where: short stacking energy: -126.978 Base-Backbone interact. energy: -1.506 local terms energy: -146.068325 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.069 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -373.065656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.065656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065656 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -107.153 Base-Backbone interact. energy: -1.274 local terms energy: -128.177042 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -387.354753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354753 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -105.290 Base-Backbone interact. energy: 0.551 local terms energy: -130.123845 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -362.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.232198 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -112.605 Base-Backbone interact. energy: -1.276 local terms energy: -114.960995 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -268.676113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.676113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.676113 (E_RNA) where: Base-Base interactions energy: -166.046 where: short stacking energy: -77.803 Base-Backbone interact. energy: 1.529 local terms energy: -104.159061 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -282.567271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.567271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.567271 (E_RNA) where: Base-Base interactions energy: -179.041 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.038 local terms energy: -103.488653 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -129.373792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.373792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.373792 (E_RNA) where: Base-Base interactions energy: -53.101 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.282 local terms energy: -75.990354 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -1.969 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -116.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.541938 (E_RNA) where: Base-Base interactions energy: -34.208 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.239 local terms energy: -82.094858 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: 1.674 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -419.132815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.132815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.132815 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -126.705 Base-Backbone interact. energy: -1.581 local terms energy: -133.573726 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -446.678209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.678209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.678209 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.567 local terms energy: -148.764050 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -435.388725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.388725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.388725 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.004 local terms energy: -142.096818 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -371.455389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.455389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455389 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -111.120 Base-Backbone interact. energy: 0.928 local terms energy: -143.095689 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -372.266825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.266825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.266825 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -112.367 Base-Backbone interact. energy: -1.097 local terms energy: -115.528996 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -393.015664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.015664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.015664 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.441 local terms energy: -131.110109 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -290.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.646972 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.450 local terms energy: -108.896506 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -277.338400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.338400 (E_RNA) where: Base-Base interactions energy: -171.533 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.138 local terms energy: -105.667097 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -133.572855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.572855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.572855 (E_RNA) where: Base-Base interactions energy: -51.293 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.127 local terms energy: -82.152632 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: 4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.469304 (E_RNA) where: Base-Base interactions energy: -47.671 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.773 local terms energy: -74.024927 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -448.693177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.693177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.693177 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -138.473 Base-Backbone interact. energy: -1.156 local terms energy: -137.147034 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -446.047766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047766 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.664 local terms energy: -144.719456 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -424.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.088875 (E_RNA) where: Base-Base interactions energy: -281.497 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.169 local terms energy: -142.422788 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.426 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -406.478653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.478653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.478653 (E_RNA) where: Base-Base interactions energy: -272.528 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.860 local terms energy: -133.090692 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -360.808439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.808439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.808439 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.100 local terms energy: -123.965273 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -368.524157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524157 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -98.390 Base-Backbone interact. energy: 4.622 local terms energy: -129.628545 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -34.456 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -271.146408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146408 (E_RNA) where: Base-Base interactions energy: -163.216 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.253 local terms energy: -107.678111 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -253.405080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.405080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.405080 (E_RNA) where: Base-Base interactions energy: -149.372 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.231 local terms energy: -103.802033 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -14.271 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -143.540640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.540640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.540640 (E_RNA) where: Base-Base interactions energy: -58.974 where: short stacking energy: -57.566 Base-Backbone interact. energy: 0.162 local terms energy: -84.728608 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -126.015138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.015138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.015138 (E_RNA) where: Base-Base interactions energy: -36.472 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.345 local terms energy: -89.197721 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -455.406412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406412 (E_RNA) where: Base-Base interactions energy: -306.694 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.231 local terms energy: -148.481252 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.004 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -440.955804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.955804 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.163 local terms energy: -141.393993 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.163 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -430.674753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.674753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.674753 (E_RNA) where: Base-Base interactions energy: -300.428 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.591 local terms energy: -129.656377 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -404.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.273708 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.108 local terms energy: -123.445849 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -410.445105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.445105 (E_RNA) where: Base-Base interactions energy: -273.102 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.171 local terms energy: -137.172107 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -337.586113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.586113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.586113 (E_RNA) where: Base-Base interactions energy: -232.370 where: short stacking energy: -92.913 Base-Backbone interact. energy: 1.162 local terms energy: -106.377227 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -271.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726497 (E_RNA) where: Base-Base interactions energy: -168.308 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.218 local terms energy: -103.200055 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -292.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.454690 (E_RNA) where: Base-Base interactions energy: -180.173 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.177 local terms energy: -112.104972 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.555 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -138.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.948646 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -40.826 Base-Backbone interact. energy: 0.141 local terms energy: -86.059254 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: 0.113 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -134.944779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.944779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.944779 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.286 local terms energy: -78.642473 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -5.410 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -452.720762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.720762 (E_RNA) where: Base-Base interactions energy: -299.931 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.027 local terms energy: -151.763555 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -443.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.170381 (E_RNA) where: Base-Base interactions energy: -302.238 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.039 local terms energy: -140.893603 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.705 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -461.806076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.806076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.806076 (E_RNA) where: Base-Base interactions energy: -306.353 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.483 local terms energy: -154.970784 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.050 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -416.812212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.812212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.812212 (E_RNA) where: Base-Base interactions energy: -285.827 where: short stacking energy: -130.442 Base-Backbone interact. energy: 0.932 local terms energy: -131.916708 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -410.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.199831 (E_RNA) where: Base-Base interactions energy: -281.515 where: short stacking energy: -118.899 Base-Backbone interact. energy: -1.325 local terms energy: -127.359964 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -39.396 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: 441 Temperature: 1.150000 Total energy: -356.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.885152 (E_RNA) where: Base-Base interactions energy: -251.342 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.180 local terms energy: -105.362826 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -259.039825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.039825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.039825 (E_RNA) where: Base-Base interactions energy: -159.441 where: short stacking energy: -81.479 Base-Backbone interact. energy: -1.326 local terms energy: -98.272467 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -13.691 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -297.373844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.373844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.373844 (E_RNA) where: Base-Base interactions energy: -193.754 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.251 local terms energy: -103.369771 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -136.693631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.693631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.693631 (E_RNA) where: Base-Base interactions energy: -58.912 where: short stacking energy: -25.067 Base-Backbone interact. energy: -1.639 local terms energy: -76.142500 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: 7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -134.083327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083327 (E_RNA) where: Base-Base interactions energy: -53.656 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.376 local terms energy: -80.051275 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -453.604205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.604205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.604205 (E_RNA) where: Base-Base interactions energy: -309.182 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.003 local terms energy: -144.418597 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -42.873 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -453.259254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.259254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.259254 (E_RNA) where: Base-Base interactions energy: -304.557 where: short stacking energy: -132.874 Base-Backbone interact. energy: -1.239 local terms energy: -147.463169 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -42.990 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -436.515958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.515958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.515958 (E_RNA) where: Base-Base interactions energy: -302.192 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.103 local terms energy: -134.220966 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.990 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -415.767468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.767468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.767468 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -127.916 Base-Backbone interact. energy: 1.217 local terms energy: -150.186287 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -393.568611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568611 (E_RNA) where: Base-Base interactions energy: -267.820 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.687 local terms energy: -125.062213 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.615 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -351.946121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946121 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.129 local terms energy: -121.978894 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -289.558482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.558482 (E_RNA) where: Base-Base interactions energy: -182.858 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.979 local terms energy: -105.721930 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -12.739 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -251.185430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.185430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.185430 (E_RNA) where: Base-Base interactions energy: -145.767 where: short stacking energy: -73.571 Base-Backbone interact. energy: 0.134 local terms energy: -105.552156 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -132.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.684643 (E_RNA) where: Base-Base interactions energy: -48.949 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.065 local terms energy: -83.670751 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -127.605498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.605498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.605498 (E_RNA) where: Base-Base interactions energy: -45.226 where: short stacking energy: -42.789 Base-Backbone interact. energy: -0.426 local terms energy: -81.953022 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -459.280515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280515 (E_RNA) where: Base-Base interactions energy: -304.597 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.593 local terms energy: -154.089790 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -44.631 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -442.843415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.843415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.843415 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.156 local terms energy: -135.970381 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -434.627739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.627739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.627739 (E_RNA) where: Base-Base interactions energy: -296.262 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.371 local terms energy: -137.994461 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -391.095743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095743 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.090 local terms energy: -133.358547 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -422.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.922063 (E_RNA) where: Base-Base interactions energy: -285.607 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.122 local terms energy: -137.192421 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -339.080490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.080490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.080490 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -98.428 Base-Backbone interact. energy: 0.809 local terms energy: -116.681591 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -277.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.201521 (E_RNA) where: Base-Base interactions energy: -167.865 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.169 local terms energy: -109.166930 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -18.385 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -249.162269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.162269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.162269 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.409 local terms energy: -96.816863 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -146.675065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.675065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.675065 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.783 local terms energy: -97.447154 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -147.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.915801 (E_RNA) where: Base-Base interactions energy: -61.802 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.132 local terms energy: -85.981945 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -462.104977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.104977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.104977 (E_RNA) where: Base-Base interactions energy: -318.223 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.063 local terms energy: -143.818774 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -457.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.836891 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.573 local terms energy: -146.758655 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -443.910981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.910981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910981 (E_RNA) where: Base-Base interactions energy: -311.745 where: short stacking energy: -132.279 Base-Backbone interact. energy: 1.522 local terms energy: -133.688098 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -376.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.736508 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.283 local terms energy: -129.455615 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -36.853 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -405.642356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.642356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.642356 (E_RNA) where: Base-Base interactions energy: -275.367 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.018 local terms energy: -130.257055 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -340.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838840 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.633 local terms energy: -110.024680 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -28.566 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -269.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.681558 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.372 local terms energy: -91.667001 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -255.494248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.494248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.494248 (E_RNA) where: Base-Base interactions energy: -161.509 where: short stacking energy: -78.435 Base-Backbone interact. energy: 0.740 local terms energy: -94.724282 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -140.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.164148 (E_RNA) where: Base-Base interactions energy: -49.822 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.240 local terms energy: -90.101410 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -132.503585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.503585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.503585 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -43.560 Base-Backbone interact. energy: -0.242 local terms energy: -84.254624 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -459.886425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.886425 (E_RNA) where: Base-Base interactions energy: -310.163 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.417 local terms energy: -149.306384 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -458.674690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.674690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.674690 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.463 local terms energy: -144.818325 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -451.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.139585 (E_RNA) where: Base-Base interactions energy: -317.539 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.164 local terms energy: -133.436752 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -408.790587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.790587 (E_RNA) where: Base-Base interactions energy: -262.947 where: short stacking energy: -115.174 Base-Backbone interact. energy: 0.371 local terms energy: -146.215165 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.168 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -373.549334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.549334 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.330 local terms energy: -134.227052 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -355.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270142 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.884 local terms energy: -120.031683 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -258.397747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.397747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.397747 (E_RNA) where: Base-Base interactions energy: -163.261 where: short stacking energy: -72.735 Base-Backbone interact. energy: 0.032 local terms energy: -95.169501 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -259.802298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802298 (E_RNA) where: Base-Base interactions energy: -160.885 where: short stacking energy: -87.527 Base-Backbone interact. energy: 6.137 local terms energy: -105.054101 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -18.658 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -130.352930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.352930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.352930 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -32.458 Base-Backbone interact. energy: -1.309 local terms energy: -71.975542 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -131.705135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.705135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.705135 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -51.676 Base-Backbone interact. energy: 1.444 local terms energy: -77.716646 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -6.285 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: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -472.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.668856 (E_RNA) where: Base-Base interactions energy: -326.015 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.524 local terms energy: -146.129357 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -444.604618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.604618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.604618 (E_RNA) where: Base-Base interactions energy: -300.620 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.334 local terms energy: -143.650998 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -435.770683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.770683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770683 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.390 local terms energy: -131.721978 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -409.354140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.354140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.354140 (E_RNA) where: Base-Base interactions energy: -276.177 where: short stacking energy: -123.364 Base-Backbone interact. energy: 0.518 local terms energy: -133.695027 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -357.352001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.352001 (E_RNA) where: Base-Base interactions energy: -246.129 where: short stacking energy: -105.849 Base-Backbone interact. energy: -1.154 local terms energy: -110.069210 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -21.009 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: 446 Temperature: 1.150000 Total energy: -345.436569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.436569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.436569 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -100.383 Base-Backbone interact. energy: -1.515 local terms energy: -125.973518 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -280.626853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.626853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.626853 (E_RNA) where: Base-Base interactions energy: -175.498 where: short stacking energy: -89.390 Base-Backbone interact. energy: 2.352 local terms energy: -107.480970 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -281.905147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.905147 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.703 local terms energy: -91.689823 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -12.093 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: 446 Temperature: 1.300000 Total energy: -150.966906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.966906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.966906 (E_RNA) where: Base-Base interactions energy: -55.417 where: short stacking energy: -41.462 Base-Backbone interact. energy: 0.878 local terms energy: -96.427886 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -143.133042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.133042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.133042 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -39.744 Base-Backbone interact. energy: -0.991 local terms energy: -82.779120 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -3.907 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -466.795215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.795215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795215 (E_RNA) where: Base-Base interactions energy: -312.971 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.012 local terms energy: -153.812102 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -428.058089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058089 (E_RNA) where: Base-Base interactions energy: -290.293 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.079 local terms energy: -137.686121 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.962 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: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -455.119708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.119708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.119708 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.056 local terms energy: -140.863028 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -422.120391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.120391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.120391 (E_RNA) where: Base-Base interactions energy: -289.767 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.930 local terms energy: -131.423190 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -357.952693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.952693 (E_RNA) where: Base-Base interactions energy: -248.578 where: short stacking energy: -105.631 Base-Backbone interact. energy: -1.069 local terms energy: -108.305742 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -356.487488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.487488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487488 (E_RNA) where: Base-Base interactions energy: -214.056 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.088 local terms energy: -142.343440 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -278.049030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049030 (E_RNA) where: Base-Base interactions energy: -176.778 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.234 local terms energy: -101.036618 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -273.829293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.829293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.829293 (E_RNA) where: Base-Base interactions energy: -171.538 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.318 local terms energy: -101.973388 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -135.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.572354 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -50.667 Base-Backbone interact. energy: -0.237 local terms energy: -81.178834 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.112068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.112068 (E_RNA) where: Base-Base interactions energy: -39.776 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.264 local terms energy: -82.072955 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -459.292685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292685 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.153 local terms energy: -140.221910 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -463.064486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.064486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.064486 (E_RNA) where: Base-Base interactions energy: -323.174 where: short stacking energy: -142.622 Base-Backbone interact. energy: -1.482 local terms energy: -138.408803 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -463.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156698 (E_RNA) where: Base-Base interactions energy: -318.301 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.651 local terms energy: -144.204279 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.022 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -422.441586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.441586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441586 (E_RNA) where: Base-Base interactions energy: -285.220 where: short stacking energy: -120.997 Base-Backbone interact. energy: -1.203 local terms energy: -136.018139 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -355.636162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.636162 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.035 local terms energy: -122.087757 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -34.157 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -347.263956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.263956 (E_RNA) where: Base-Base interactions energy: -227.745 where: short stacking energy: -106.664 Base-Backbone interact. energy: -0.286 local terms energy: -119.233086 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.829 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -314.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.374015 (E_RNA) where: Base-Base interactions energy: -206.989 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.111 local terms energy: -107.273926 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -268.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.590025 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -80.126 Base-Backbone interact. energy: -1.500 local terms energy: -102.893618 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -132.504755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.504755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.504755 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -47.455 Base-Backbone interact. energy: -0.302 local terms energy: -84.382305 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.224 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -120.530036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.530036 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.749 local terms energy: -84.830403 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: 0.515 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -440.942862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.942862 (E_RNA) where: Base-Base interactions energy: -296.408 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.989 local terms energy: -143.546182 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -458.672421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.672421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.672421 (E_RNA) where: Base-Base interactions energy: -308.483 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.505 local terms energy: -149.683934 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.946 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: 449 Temperature: 1.000000 Total energy: -441.629647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.629647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629647 (E_RNA) where: Base-Base interactions energy: -315.190 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.142 local terms energy: -126.298082 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -399.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464574 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.336 local terms energy: -136.470091 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -367.812416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812416 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.177 local terms energy: -130.362401 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -352.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373513 (E_RNA) where: Base-Base interactions energy: -235.317 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.360 local terms energy: -116.696758 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -17.306 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -328.939014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939014 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -91.110 Base-Backbone interact. energy: -0.249 local terms energy: -104.313594 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -20.737 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -274.830270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.830270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830270 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -68.551 Base-Backbone interact. energy: -1.003 local terms energy: -100.774371 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -18.954 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -129.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.990298 (E_RNA) where: Base-Base interactions energy: -46.979 where: short stacking energy: -45.057 Base-Backbone interact. energy: 3.022 local terms energy: -86.033133 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -124.162123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.162123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.162123 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.519 local terms energy: -80.016066 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -16.780 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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -465.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.322854 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.424 local terms energy: -142.054741 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -42.437 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -461.646547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646547 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.435 local terms energy: -147.666247 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -456.208764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.208764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.208764 (E_RNA) where: Base-Base interactions energy: -306.853 where: short stacking energy: -133.486 Base-Backbone interact. energy: -1.520 local terms energy: -147.836080 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -408.728682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.728682 (E_RNA) where: Base-Base interactions energy: -282.062 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.017 local terms energy: -126.650366 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -366.592908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.592908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.592908 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.865 local terms energy: -124.582392 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.355 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -362.036525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036525 (E_RNA) where: Base-Base interactions energy: -246.466 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.115 local terms energy: -115.455427 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -31.027 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -296.126869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.126869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.126869 (E_RNA) where: Base-Base interactions energy: -181.924 where: short stacking energy: -87.514 Base-Backbone interact. energy: -1.253 local terms energy: -112.949892 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -332.697739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697739 (E_RNA) where: Base-Base interactions energy: -223.947 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.118 local terms energy: -108.632964 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -127.593051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.593051 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -40.757 Base-Backbone interact. energy: -1.538 local terms energy: -75.783274 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: 8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -123.256840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.256840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.256840 (E_RNA) where: Base-Base interactions energy: -53.176 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.792 local terms energy: -69.289078 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -10.140 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -451.256348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.256348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256348 (E_RNA) where: Base-Base interactions energy: -310.893 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.140 local terms energy: -140.223855 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -462.064880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064880 (E_RNA) where: Base-Base interactions energy: -319.564 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.170 local terms energy: -142.331254 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -448.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.824078 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.363 local terms energy: -144.997325 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -44.532 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -417.294091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.294091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.294091 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.089 local terms energy: -134.298416 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -381.414657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.414657 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.428 local terms energy: -133.974978 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -30.687 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -381.502672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.502672 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.259 local terms energy: -116.679333 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -295.157034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157034 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.837 local terms energy: -107.138261 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -284.411595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.411595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411595 (E_RNA) where: Base-Base interactions energy: -186.959 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.182 local terms energy: -97.270796 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -162.398074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.398074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.398074 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -44.512 Base-Backbone interact. energy: 1.156 local terms energy: -93.054897 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -19.946 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -117.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.929342 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.564 local terms energy: -82.640694 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -462.232113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.232113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.232113 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.587 local terms energy: -145.361705 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -43.296 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -440.265645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.265645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.265645 (E_RNA) where: Base-Base interactions energy: -303.143 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.349 local terms energy: -136.773792 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -436.995429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.995429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.995429 (E_RNA) where: Base-Base interactions energy: -310.665 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.117 local terms energy: -126.213837 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -40.574 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -437.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943352 (E_RNA) where: Base-Base interactions energy: -298.284 where: short stacking energy: -126.450 Base-Backbone interact. energy: 1.798 local terms energy: -141.457143 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -408.540586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.540586 (E_RNA) where: Base-Base interactions energy: -281.539 where: short stacking energy: -119.615 Base-Backbone interact. energy: -0.016 local terms energy: -126.986170 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -368.959274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.959274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.959274 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.010 local terms energy: -116.572765 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -307.650154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.650154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.650154 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.547 local terms energy: -105.016988 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -243.034874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.034874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.034874 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.615 local terms energy: -94.415365 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -10.613 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -155.759368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.759368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.759368 (E_RNA) where: Base-Base interactions energy: -80.643 where: short stacking energy: -47.407 Base-Backbone interact. energy: 1.086 local terms energy: -76.201875 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -7.156 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -133.325005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.325005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.325005 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -46.248 Base-Backbone interact. energy: -0.171 local terms energy: -85.209001 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -5.421 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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -460.193874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193874 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -139.088 Base-Backbone interact. energy: -1.384 local terms energy: -143.070117 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.888 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -445.790597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.790597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.790597 (E_RNA) where: Base-Base interactions energy: -304.544 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.029 local terms energy: -141.217517 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -430.295026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.295026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.295026 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.105 local terms energy: -134.473823 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -419.622547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.622547 (E_RNA) where: Base-Base interactions energy: -283.776 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.602 local terms energy: -135.244438 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.331 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -380.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.063215 (E_RNA) where: Base-Base interactions energy: -254.594 where: short stacking energy: -103.639 Base-Backbone interact. energy: -1.005 local terms energy: -124.464118 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -345.523942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.523942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.523942 (E_RNA) where: Base-Base interactions energy: -236.259 where: short stacking energy: -106.438 Base-Backbone interact. energy: 0.471 local terms energy: -109.735713 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -20.035 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -389.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.328643 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.084 local terms energy: -131.080944 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.357 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -252.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.575691 (E_RNA) where: Base-Base interactions energy: -146.406 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.068 local terms energy: -106.101407 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -138.687057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.687057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.687057 (E_RNA) where: Base-Base interactions energy: -48.853 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.356 local terms energy: -89.478114 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.552263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.552263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.552263 (E_RNA) where: Base-Base interactions energy: -62.919 where: short stacking energy: -49.547 Base-Backbone interact. energy: 0.184 local terms energy: -68.817206 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -452.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526959 (E_RNA) where: Base-Base interactions energy: -315.789 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.613 local terms energy: -136.125800 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -455.513734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513734 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.465 local terms energy: -137.970197 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -449.475949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.475949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.475949 (E_RNA) where: Base-Base interactions energy: -312.807 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.022 local terms energy: -136.646821 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -394.501469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.501469 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.232 local terms energy: -127.952038 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -386.856289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856289 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -115.502 Base-Backbone interact. energy: 1.772 local terms energy: -133.601841 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -343.952364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.952364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.952364 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.067 local terms energy: -126.032596 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -28.907 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -368.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.971283 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.174 local terms energy: -126.409365 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -259.671175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.671175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671175 (E_RNA) where: Base-Base interactions energy: -163.936 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.259 local terms energy: -95.476262 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -14.873 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: 454 Temperature: 1.300000 Total energy: -139.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.793623 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.923 local terms energy: -88.233001 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -5.990 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -153.368608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.368608 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -38.739 Base-Backbone interact. energy: -1.049 local terms energy: -78.602160 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 0.034 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -458.750269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750269 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -130.906 Base-Backbone interact. energy: -0.473 local terms energy: -144.681716 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -456.803818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.803818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803818 (E_RNA) where: Base-Base interactions energy: -312.740 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.057 local terms energy: -144.007402 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.827 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -446.808531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.808531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.808531 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.007 local terms energy: -155.944262 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -398.562451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.562451 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.635 local terms energy: -132.358154 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -369.835683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.835683 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -100.852 Base-Backbone interact. energy: -1.181 local terms energy: -119.803960 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -32.955 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: 455 Temperature: 1.150000 Total energy: -323.903090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.903090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.903090 (E_RNA) where: Base-Base interactions energy: -215.503 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.700 local terms energy: -107.699702 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -20.435 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -332.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.608972 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -90.158 Base-Backbone interact. energy: -0.112 local terms energy: -107.615179 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -260.420327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.420327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.420327 (E_RNA) where: Base-Base interactions energy: -155.514 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.493 local terms energy: -104.413045 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -14.049 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -146.338126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.338126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.338126 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -43.497 Base-Backbone interact. energy: -0.392 local terms energy: -95.432055 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -9.411 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -129.752652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.752652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.752652 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -40.209 Base-Backbone interact. energy: -0.126 local terms energy: -70.792231 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -473.411926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.411926 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.098 local terms energy: -149.091337 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -460.074032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.074032 (E_RNA) where: Base-Base interactions energy: -317.916 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.632 local terms energy: -141.525546 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -425.720243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.720243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.720243 (E_RNA) where: Base-Base interactions energy: -287.782 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.428 local terms energy: -137.510152 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -413.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.444904 (E_RNA) where: Base-Base interactions energy: -271.990 where: short stacking energy: -117.959 Base-Backbone interact. energy: -1.578 local terms energy: -139.877193 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -366.881176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.881176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.881176 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.385 local terms energy: -124.291517 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -338.938368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938368 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.179 local terms energy: -115.936753 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.835 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -279.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.305019 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.342 local terms energy: -100.922587 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -324.516685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.516685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.516685 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.222 local terms energy: -105.654940 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.589 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -129.584020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.584020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.584020 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -33.940 Base-Backbone interact. energy: 1.566 local terms energy: -88.549670 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -115.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.422805 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -43.497 Base-Backbone interact. energy: -0.460 local terms energy: -70.325598 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: 5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -469.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.423406 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.824 local terms energy: -154.256465 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -46.086 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -453.717649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.717649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.717649 (E_RNA) where: Base-Base interactions energy: -302.890 where: short stacking energy: -140.966 Base-Backbone interact. energy: -1.110 local terms energy: -149.717834 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -18.634 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -416.116440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.116440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.116440 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.617 local terms energy: -135.809329 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -402.441691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.441691 (E_RNA) where: Base-Base interactions energy: -281.535 where: short stacking energy: -125.012 Base-Backbone interact. energy: -0.349 local terms energy: -120.558191 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -368.145388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145388 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.060 local terms energy: -125.800148 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -33.140 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -374.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.245342 (E_RNA) where: Base-Base interactions energy: -259.668 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.019 local terms energy: -113.557570 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.300 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -277.045707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.045707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.045707 (E_RNA) where: Base-Base interactions energy: -177.545 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.394 local terms energy: -99.107155 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -18.480 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -320.703870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.703870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.703870 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.247 local terms energy: -106.535282 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -19.683 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -158.506846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.506846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.506846 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.056 local terms energy: -89.773824 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -7.547 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -122.013175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.013175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.013175 (E_RNA) where: Base-Base interactions energy: -52.205 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.220 local terms energy: -69.588932 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -0.498 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -456.747608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.747608 (E_RNA) where: Base-Base interactions energy: -315.759 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.547 local terms energy: -140.441123 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -43.173 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -446.613409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.613409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.613409 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.775 local terms energy: -149.068251 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.976 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -406.591627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.591627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.591627 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.141 local terms energy: -129.642841 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -33.837 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -405.166577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.166577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166577 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.228 local terms energy: -138.338326 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -386.585317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.585317 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.620 local terms energy: -117.075541 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -33.888 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -378.447568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.447568 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -114.826 Base-Backbone interact. energy: -0.168 local terms energy: -128.751036 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.924 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -348.725718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.725718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.725718 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -108.773 Base-Backbone interact. energy: 0.153 local terms energy: -108.935456 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -273.616585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616585 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -89.477 Base-Backbone interact. energy: -0.080 local terms energy: -102.831049 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -20.664 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -151.913166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.913166 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.578 local terms energy: -81.192113 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -119.785485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.785485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.785485 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -35.613 Base-Backbone interact. energy: -2.939 local terms energy: -73.231626 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -468.283443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283443 (E_RNA) where: Base-Base interactions energy: -313.411 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.214 local terms energy: -154.658577 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -448.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.284746 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.005 local terms energy: -145.689543 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.879 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -417.246898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.246898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.246898 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.836 local terms energy: -138.852298 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -391.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782402 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -107.506 Base-Backbone interact. energy: -0.965 local terms energy: -130.962767 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -370.196753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.196753 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -98.273 Base-Backbone interact. energy: -0.791 local terms energy: -109.844232 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -23.641 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -356.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.515968 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.028 local terms energy: -119.530655 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -340.991710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991710 (E_RNA) where: Base-Base interactions energy: -236.193 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.189 local terms energy: -104.610369 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -267.583819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583819 (E_RNA) where: Base-Base interactions energy: -153.034 where: short stacking energy: -83.100 Base-Backbone interact. energy: 0.010 local terms energy: -114.559870 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -126.806268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.806268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.806268 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -40.412 Base-Backbone interact. energy: 0.080 local terms energy: -76.391983 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: 0.877 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -126.664240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.664240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.664240 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.305 local terms energy: -86.831359 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -470.093092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093092 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.336 local terms energy: -143.790077 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -437.298797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298797 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -122.346 Base-Backbone interact. energy: 0.087 local terms energy: -142.654003 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -404.055674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.055674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.055674 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.220 local terms energy: -137.583577 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -34.490 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -402.891538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.891538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.891538 (E_RNA) where: Base-Base interactions energy: -269.424 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.350 local terms energy: -133.117407 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -349.546531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.546531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.546531 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -114.716 Base-Backbone interact. energy: 0.469 local terms energy: -115.338555 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -344.887197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.887197 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.629 local terms energy: -120.905270 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -342.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.856386 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -103.484 Base-Backbone interact. energy: 0.538 local terms energy: -131.450499 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -270.687378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.687378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.687378 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.544 local terms energy: -104.781629 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -19.017 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -142.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.358682 (E_RNA) where: Base-Base interactions energy: -58.574 where: short stacking energy: -50.221 Base-Backbone interact. energy: -0.262 local terms energy: -83.522209 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -7.075 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: 460 Temperature: 1.350000 Total energy: -129.188908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188908 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -42.177 Base-Backbone interact. energy: -1.057 local terms energy: -82.638538 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -476.783903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.783903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.783903 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.430 local terms energy: -151.236886 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -461.271385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.271385 (E_RNA) where: Base-Base interactions energy: -309.625 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.971 local terms energy: -150.674897 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -415.520377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.520377 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.022 local terms energy: -141.114321 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -413.436892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.436892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.436892 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.308 local terms energy: -138.439497 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -336.965523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.965523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.965523 (E_RNA) where: Base-Base interactions energy: -212.857 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.709 local terms energy: -123.399348 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -330.223936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.223936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223936 (E_RNA) where: Base-Base interactions energy: -215.693 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.395 local terms energy: -114.135489 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -328.123199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.123199 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.190 local terms energy: -114.662709 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -27.089 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -278.379662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.379662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379662 (E_RNA) where: Base-Base interactions energy: -178.562 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.166 local terms energy: -99.651889 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -144.736615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.736615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736615 (E_RNA) where: Base-Base interactions energy: -52.236 where: short stacking energy: -51.178 Base-Backbone interact. energy: -0.827 local terms energy: -91.672951 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -113.718578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.718578 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -30.697 Base-Backbone interact. energy: 0.805 local terms energy: -69.800877 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -466.883784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.883784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883784 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -140.523 Base-Backbone interact. energy: 1.417 local terms energy: -144.776432 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -45.831 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -438.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.268329 (E_RNA) where: Base-Base interactions energy: -292.901 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.493 local terms energy: -144.874538 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -428.107830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.107830 (E_RNA) where: Base-Base interactions energy: -293.145 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.134 local terms energy: -134.828810 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -405.792833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.792833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.792833 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -133.468 Base-Backbone interact. energy: 2.122 local terms energy: -129.815716 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.978 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -343.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.321287 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.697 local terms energy: -115.338410 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -364.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033328 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.066 local terms energy: -122.108353 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -315.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.747261 (E_RNA) where: Base-Base interactions energy: -212.830 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.466 local terms energy: -102.451720 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -309.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332708 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -90.464 Base-Backbone interact. energy: -1.189 local terms energy: -109.919705 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -163.442924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.442924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.442924 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.414 local terms energy: -82.917903 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -9.807 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -123.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715290 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -37.419 Base-Backbone interact. energy: -0.030 local terms energy: -84.771292 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -470.968278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.968278 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.252 local terms energy: -135.734148 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -462.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420416 (E_RNA) where: Base-Base interactions energy: -319.133 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.007 local terms energy: -143.280033 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -46.419 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -425.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.947103 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.328 local terms energy: -135.936943 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -385.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.072552 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -113.440 Base-Backbone interact. energy: 0.114 local terms energy: -116.571929 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -30.197 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: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -406.646604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.646604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.646604 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.644 local terms energy: -132.443282 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -344.450927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450927 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -93.485 Base-Backbone interact. energy: 1.890 local terms energy: -113.197019 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -30.497 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -339.285896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.285896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.285896 (E_RNA) where: Base-Base interactions energy: -215.984 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.239 local terms energy: -123.062695 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -333.449970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.449970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449970 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -104.904 Base-Backbone interact. energy: 0.605 local terms energy: -114.904832 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -27.051 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -166.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.110054 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -46.885 Base-Backbone interact. energy: 1.399 local terms energy: -96.334468 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -127.927187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.927187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927187 (E_RNA) where: Base-Base interactions energy: -56.596 where: short stacking energy: -38.977 Base-Backbone interact. energy: -0.608 local terms energy: -70.722744 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -472.272843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272843 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.349 local terms energy: -144.704743 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -42.593 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -464.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509581 (E_RNA) where: Base-Base interactions energy: -332.870 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.191 local terms energy: -131.448899 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -43.729 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -446.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.341574 (E_RNA) where: Base-Base interactions energy: -301.950 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.007 local terms energy: -144.385085 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -362.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.714215 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -113.334 Base-Backbone interact. energy: 1.576 local terms energy: -123.620731 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -30.334 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -413.001997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.001997 (E_RNA) where: Base-Base interactions energy: -277.661 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.009 local terms energy: -135.332029 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -13.736 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -301.763652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.763652 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.304 local terms energy: -99.585044 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -17.763 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -324.092275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.092275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092275 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.390 local terms energy: -116.951926 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -21.732 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -319.909329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.909329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.909329 (E_RNA) where: Base-Base interactions energy: -205.964 where: short stacking energy: -80.704 Base-Backbone interact. energy: 0.174 local terms energy: -114.119056 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -150.606116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.606116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.606116 (E_RNA) where: Base-Base interactions energy: -64.539 where: short stacking energy: -43.571 Base-Backbone interact. energy: 1.891 local terms energy: -87.957936 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -131.264611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.264611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.264611 (E_RNA) where: Base-Base interactions energy: -55.402 where: short stacking energy: -50.167 Base-Backbone interact. energy: 1.304 local terms energy: -77.166066 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -467.865070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.865070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.865070 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.110 local terms energy: -147.752814 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.910 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -441.942697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.942697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.942697 (E_RNA) where: Base-Base interactions energy: -308.053 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.245 local terms energy: -133.644698 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -436.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.813021 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.514 local terms energy: -142.263650 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -44.051 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -411.520179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.520179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.520179 (E_RNA) where: Base-Base interactions energy: -272.787 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.235 local terms energy: -138.498814 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -350.221399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221399 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.987 local terms energy: -122.355898 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -32.868 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -331.873760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873760 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.224 local terms energy: -117.367472 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -23.558 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: 465 Temperature: 1.200000 Total energy: -317.528940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.528940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.528940 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -82.122 Base-Backbone interact. energy: 2.700 local terms energy: -105.636662 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.714 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -338.283253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.283253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.283253 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.066 local terms energy: -115.158081 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -141.737231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.737231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.737231 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -50.447 Base-Backbone interact. energy: -0.193 local terms energy: -90.824169 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -8.320 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: 465 Temperature: 1.350000 Total energy: -124.580647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.580647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.580647 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.641 local terms energy: -66.130969 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: 5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -469.214396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.214396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.214396 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -135.102 Base-Backbone interact. energy: -1.014 local terms energy: -147.790546 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -449.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.644892 (E_RNA) where: Base-Base interactions energy: -304.097 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.597 local terms energy: -144.950503 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -433.854041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.854041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.854041 (E_RNA) where: Base-Base interactions energy: -291.663 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.843 local terms energy: -141.348355 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -38.804 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -420.422194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.422194 (E_RNA) where: Base-Base interactions energy: -289.311 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.050 local terms energy: -131.061102 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -355.224727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.224727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.224727 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.222 local terms energy: -115.952206 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -348.879418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.879418 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.400 local terms energy: -116.122203 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -300.465347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.465347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.465347 (E_RNA) where: Base-Base interactions energy: -207.753 where: short stacking energy: -78.638 Base-Backbone interact. energy: 0.720 local terms energy: -93.431636 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -327.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.372931 (E_RNA) where: Base-Base interactions energy: -217.024 where: short stacking energy: -96.140 Base-Backbone interact. energy: 0.395 local terms energy: -110.743843 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -191.756534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.756534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.756534 (E_RNA) where: Base-Base interactions energy: -104.895 where: short stacking energy: -55.868 Base-Backbone interact. energy: -0.481 local terms energy: -86.379959 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -134.093803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.093803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.093803 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.207 local terms energy: -75.403365 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -6.756 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -464.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.565169 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.420 local terms energy: -144.263358 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -446.054770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.054770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.054770 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.155 local terms energy: -138.848570 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.598 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -426.858921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.858921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858921 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.177 local terms energy: -134.146021 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -429.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.749594 (E_RNA) where: Base-Base interactions energy: -301.221 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.238 local terms energy: -128.291109 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -42.340 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -356.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084699 (E_RNA) where: Base-Base interactions energy: -229.284 where: short stacking energy: -106.573 Base-Backbone interact. energy: 0.706 local terms energy: -127.506842 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -348.137544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.137544 (E_RNA) where: Base-Base interactions energy: -233.114 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.324 local terms energy: -114.699160 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -305.673037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.673037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.673037 (E_RNA) where: Base-Base interactions energy: -205.249 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.502 local terms energy: -99.922207 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -17.364 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -311.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588170 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -101.013 Base-Backbone interact. energy: 4.671 local terms energy: -100.140907 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -152.818712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.818712 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.172 local terms energy: -106.580779 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -127.883603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.883603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.883603 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.364 local terms energy: -68.902677 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: 9.077 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -467.969876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.969876 (E_RNA) where: Base-Base interactions energy: -321.424 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.139 local terms energy: -146.407474 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -45.708 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -436.938146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.938146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.938146 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.692 local terms energy: -146.695941 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.682 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -448.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963729 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -132.044 Base-Backbone interact. energy: 0.762 local terms energy: -142.806229 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -425.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.806346 (E_RNA) where: Base-Base interactions energy: -277.101 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.042 local terms energy: -148.664002 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -397.217497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217497 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.678 local terms energy: -134.049269 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -335.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579632 (E_RNA) where: Base-Base interactions energy: -214.425 where: short stacking energy: -101.857 Base-Backbone interact. energy: 1.141 local terms energy: -122.295266 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -320.768520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.768520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.768520 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.027 local terms energy: -120.447678 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -306.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036471 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.709 local terms energy: -104.982984 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -135.624713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.624713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.624713 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.587 local terms energy: -86.146479 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -121.281896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.281896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.281896 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -35.385 Base-Backbone interact. energy: -1.246 local terms energy: -75.661507 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -457.885023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.885023 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.391 local terms energy: -144.988044 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -454.007326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.007326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.007326 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.095 local terms energy: -142.438701 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -16.450 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: 469 Temperature: 1.000000 Total energy: -424.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.689163 (E_RNA) where: Base-Base interactions energy: -285.836 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.249 local terms energy: -138.603931 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -423.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.146995 (E_RNA) where: Base-Base interactions energy: -293.082 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.821 local terms energy: -129.244712 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -376.391487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391487 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.920 local terms energy: -119.224503 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -30.650 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -327.690140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.690140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.690140 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -88.912 Base-Backbone interact. energy: 0.514 local terms energy: -120.288852 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -336.115103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.115103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.115103 (E_RNA) where: Base-Base interactions energy: -229.044 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.823 local terms energy: -106.248141 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -289.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.013833 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -74.012 Base-Backbone interact. energy: 1.308 local terms energy: -89.142026 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -16.629 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -145.176876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.176876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.176876 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -59.481 Base-Backbone interact. energy: 0.643 local terms energy: -76.218807 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.569 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.715276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.715276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.715276 (E_RNA) where: Base-Base interactions energy: -49.120 where: short stacking energy: -42.550 Base-Backbone interact. energy: 0.727 local terms energy: -81.322004 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 0.877 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -473.123247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.123247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.123247 (E_RNA) where: Base-Base interactions energy: -322.812 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.059 local terms energy: -150.252188 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.090 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -465.780187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.780187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.780187 (E_RNA) where: Base-Base interactions energy: -321.254 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.260 local terms energy: -144.265915 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.956 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -438.903425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903425 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.678 local terms energy: -143.597666 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -392.344598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.344598 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -111.920 Base-Backbone interact. energy: 1.507 local terms energy: -129.785914 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -356.848791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.848791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848791 (E_RNA) where: Base-Base interactions energy: -237.295 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.592 local terms energy: -118.961620 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -328.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125123 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -91.828 Base-Backbone interact. energy: -1.324 local terms energy: -108.947802 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -320.201864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.201864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.201864 (E_RNA) where: Base-Base interactions energy: -210.113 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.681 local terms energy: -109.408470 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -274.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480031 (E_RNA) where: Base-Base interactions energy: -179.108 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.401 local terms energy: -94.971021 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.772 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -131.074973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074973 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.698 local terms energy: -92.450102 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -132.209960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.209960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.209960 (E_RNA) where: Base-Base interactions energy: -53.526 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.191 local terms energy: -78.492817 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -462.804227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.804227 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.071 local terms energy: -153.097030 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -458.907169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.907169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.907169 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.291 local terms energy: -147.679304 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -424.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.363811 (E_RNA) where: Base-Base interactions energy: -283.877 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.481 local terms energy: -140.005054 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -418.633635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.633635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633635 (E_RNA) where: Base-Base interactions energy: -282.961 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.588 local terms energy: -135.084914 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -339.448849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448849 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.610 local terms energy: -117.228314 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -29.012 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -318.157717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.157717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.157717 (E_RNA) where: Base-Base interactions energy: -203.587 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.155 local terms energy: -114.415955 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -24.939 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -303.022443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.022443 (E_RNA) where: Base-Base interactions energy: -190.736 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.340 local terms energy: -111.946490 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -13.115 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -246.316575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.316575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.316575 (E_RNA) where: Base-Base interactions energy: -161.183 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.420 local terms energy: -84.714026 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.272 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -158.436134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.436134 (E_RNA) where: Base-Base interactions energy: -63.561 where: short stacking energy: -47.047 Base-Backbone interact. energy: 0.182 local terms energy: -95.056894 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -4.465 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -114.801245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.801245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.801245 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.266 local terms energy: -72.308371 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.804 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -454.780156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.780156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.780156 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.214 local terms energy: -151.573195 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -45.471 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -458.014674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.014674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014674 (E_RNA) where: Base-Base interactions energy: -306.709 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.204 local terms energy: -151.101814 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.822 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -433.197691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.197691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.197691 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.077 local terms energy: -128.677866 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -429.604220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.604220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.604220 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.391 local terms energy: -134.605061 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -39.126 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: 472 Temperature: 1.100000 Total energy: -361.299069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.299069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299069 (E_RNA) where: Base-Base interactions energy: -234.193 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.013 local terms energy: -127.093043 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -323.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.807491 (E_RNA) where: Base-Base interactions energy: -207.919 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.347 local terms energy: -115.541662 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -318.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.600510 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.161 local terms energy: -116.302798 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -274.706033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706033 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.101 local terms energy: -105.020625 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -20.224 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -194.029102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.029102 (E_RNA) where: Base-Base interactions energy: -102.109 where: short stacking energy: -50.047 Base-Backbone interact. energy: -1.214 local terms energy: -90.706888 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -127.279025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279025 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -40.267 Base-Backbone interact. energy: 0.026 local terms energy: -83.005547 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -0.906 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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -475.279560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.279560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279560 (E_RNA) where: Base-Base interactions energy: -334.422 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.047 local terms energy: -140.811032 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -441.123142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.123142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.123142 (E_RNA) where: Base-Base interactions energy: -294.130 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.326 local terms energy: -146.667855 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -445.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.769449 (E_RNA) where: Base-Base interactions energy: -306.079 where: short stacking energy: -128.913 Base-Backbone interact. energy: -1.551 local terms energy: -138.140140 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -38.635 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -427.762777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.762777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.762777 (E_RNA) where: Base-Base interactions energy: -289.956 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.508 local terms energy: -137.299168 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -348.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.713405 (E_RNA) where: Base-Base interactions energy: -220.801 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.015 local terms energy: -127.896718 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -28.097 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -355.740860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.740860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.740860 (E_RNA) where: Base-Base interactions energy: -237.353 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.265 local terms energy: -118.122252 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -326.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713070 (E_RNA) where: Base-Base interactions energy: -214.985 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.398 local terms energy: -111.330069 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -21.879 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -247.330650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.330650 (E_RNA) where: Base-Base interactions energy: -160.206 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.498 local terms energy: -86.626525 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -202.325045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.325045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.325045 (E_RNA) where: Base-Base interactions energy: -108.638 where: short stacking energy: -61.588 Base-Backbone interact. energy: -1.561 local terms energy: -92.126507 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -12.228 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: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -132.168684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.168684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.168684 (E_RNA) where: Base-Base interactions energy: -58.225 where: short stacking energy: -44.021 Base-Backbone interact. energy: -0.217 local terms energy: -73.727306 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -460.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.272511 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.034 local terms energy: -152.540513 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -43.558 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -449.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.499791 (E_RNA) where: Base-Base interactions energy: -308.586 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.570 local terms energy: -140.343350 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.507 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -447.227970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.227970 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.797 local terms energy: -143.003620 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -432.186447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.186447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.186447 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.571 local terms energy: -145.654010 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -42.099 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -397.852014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.852014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.852014 (E_RNA) where: Base-Base interactions energy: -272.566 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.478 local terms energy: -124.808598 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -346.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723063 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.671 local terms energy: -117.076635 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -25.561 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: 474 Temperature: 1.200000 Total energy: -313.139636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.139636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139636 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -99.792 Base-Backbone interact. energy: -0.142 local terms energy: -109.894391 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -260.410011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.410011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.410011 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.056 local terms energy: -96.207440 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -189.366633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.366633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.366633 (E_RNA) where: Base-Base interactions energy: -108.550 where: short stacking energy: -58.462 Base-Backbone interact. energy: 4.290 local terms energy: -85.106178 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -125.675591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.675591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.675591 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.963 local terms energy: -74.578555 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -472.514670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514670 (E_RNA) where: Base-Base interactions energy: -324.182 where: short stacking energy: -142.724 Base-Backbone interact. energy: 0.083 local terms energy: -148.415978 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -466.562799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562799 (E_RNA) where: Base-Base interactions energy: -320.618 where: short stacking energy: -134.196 Base-Backbone interact. energy: 0.039 local terms energy: -145.984129 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -444.362435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.362435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.362435 (E_RNA) where: Base-Base interactions energy: -303.672 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.159 local terms energy: -140.530979 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -42.444 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -422.624232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.624232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.624232 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.303 local terms energy: -142.835453 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -381.311168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.311168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.311168 (E_RNA) where: Base-Base interactions energy: -272.205 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.277 local terms energy: -108.829034 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -29.766 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -356.612699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.612699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.612699 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.354 local terms energy: -125.914604 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -290.240852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240852 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -74.745 Base-Backbone interact. energy: -1.307 local terms energy: -108.849114 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -274.129068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129068 (E_RNA) where: Base-Base interactions energy: -173.389 where: short stacking energy: -85.761 Base-Backbone interact. energy: 0.840 local terms energy: -101.580395 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -20.391 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -190.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.974962 (E_RNA) where: Base-Base interactions energy: -98.582 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.069 local terms energy: -92.461932 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -9.624 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: 475 Temperature: 1.350000 Total energy: -137.428399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.428399 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -44.408 Base-Backbone interact. energy: 0.554 local terms energy: -83.356704 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -4.583 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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -462.575944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.575944 (E_RNA) where: Base-Base interactions energy: -319.844 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.638 local terms energy: -142.094240 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -12.189 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -453.009746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009746 (E_RNA) where: Base-Base interactions energy: -315.516 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.033 local terms energy: -137.460817 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -430.645411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.645411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.645411 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -127.161 Base-Backbone interact. energy: 0.149 local terms energy: -141.610374 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -19.601 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -443.721366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.721366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.721366 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.560 local terms energy: -132.041789 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -42.426 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -382.027445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.027445 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.173 local terms energy: -115.105271 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.765 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -329.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847546 (E_RNA) where: Base-Base interactions energy: -205.764 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.206 local terms energy: -123.877404 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -27.237 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -314.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.893516 (E_RNA) where: Base-Base interactions energy: -204.101 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.165 local terms energy: -110.627608 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -27.079 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -244.007909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.007909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.007909 (E_RNA) where: Base-Base interactions energy: -156.975 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.526 local terms energy: -86.506045 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -2.874 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -198.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.724118 (E_RNA) where: Base-Base interactions energy: -105.557 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.122 local terms energy: -93.045493 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -135.277261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.277261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.277261 (E_RNA) where: Base-Base interactions energy: -48.319 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.569 local terms energy: -86.389276 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -458.064574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.064574 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.492 local terms energy: -142.823329 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -455.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.689110 (E_RNA) where: Base-Base interactions energy: -309.804 where: short stacking energy: -136.737 Base-Backbone interact. energy: -1.301 local terms energy: -144.583858 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -43.929 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -426.675340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.675340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.675340 (E_RNA) where: Base-Base interactions energy: -287.030 where: short stacking energy: -123.587 Base-Backbone interact. energy: -1.223 local terms energy: -138.423043 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -437.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771747 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -129.395 Base-Backbone interact. energy: -1.729 local terms energy: -142.809902 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -387.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428688 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.061 local terms energy: -126.045688 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -319.569825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.569825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569825 (E_RNA) where: Base-Base interactions energy: -211.586 where: short stacking energy: -99.971 Base-Backbone interact. energy: 0.625 local terms energy: -108.607899 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -342.934941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934941 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.823 local terms energy: -108.691907 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -21.545 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -251.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325662 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.005 local terms energy: -91.044908 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -9.957 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -139.883758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.883758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.883758 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.053 local terms energy: -92.620575 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -5.961 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -122.592398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.592398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.592398 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -28.026 Base-Backbone interact. energy: -1.388 local terms energy: -84.419021 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 2.130 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -471.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.251312 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -138.223 Base-Backbone interact. energy: -1.316 local terms energy: -151.848322 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -448.204491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.204491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.204491 (E_RNA) where: Base-Base interactions energy: -301.075 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.977 local terms energy: -146.152561 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -438.209966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.209966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.209966 (E_RNA) where: Base-Base interactions energy: -283.808 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.000 local terms energy: -154.401712 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.762 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -432.920582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.920582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.920582 (E_RNA) where: Base-Base interactions energy: -294.587 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.070 local terms energy: -138.264337 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -382.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.847650 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.948 local terms energy: -139.200131 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.345 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -331.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.196910 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.672 local terms energy: -109.907443 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -324.683680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.683680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.683680 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -80.637 Base-Backbone interact. energy: 0.096 local terms energy: -107.644440 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -256.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057131 (E_RNA) where: Base-Base interactions energy: -159.927 where: short stacking energy: -83.355 Base-Backbone interact. energy: 3.586 local terms energy: -99.716600 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -16.353 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -128.551113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.551113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.551113 (E_RNA) where: Base-Base interactions energy: -35.180 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.135 local terms energy: -93.235878 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -139.534911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.534911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.534911 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.211 local terms energy: -90.100541 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -11.792 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -467.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268056 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.005 local terms energy: -142.605511 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.932 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: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -456.158782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.158782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158782 (E_RNA) where: Base-Base interactions energy: -314.222 where: short stacking energy: -125.832 Base-Backbone interact. energy: -1.063 local terms energy: -140.873483 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -432.796604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.796604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.796604 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.009 local terms energy: -141.961969 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -439.824378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.824378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824378 (E_RNA) where: Base-Base interactions energy: -296.755 where: short stacking energy: -132.167 Base-Backbone interact. energy: -1.150 local terms energy: -141.919538 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.602 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -392.299174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299174 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.140 local terms energy: -132.943221 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -361.022139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.022139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022139 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.178 local terms energy: -116.804118 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -33.844 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -312.745036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745036 (E_RNA) where: Base-Base interactions energy: -208.689 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.823 local terms energy: -103.233185 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.769 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -275.422437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.422437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.422437 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.203 local terms energy: -106.105660 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.740 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -143.672396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.672396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.672396 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.561 local terms energy: -76.997829 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -122.216019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.216019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.216019 (E_RNA) where: Base-Base interactions energy: -41.931 where: short stacking energy: -38.015 Base-Backbone interact. energy: -0.364 local terms energy: -79.921181 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -466.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928402 (E_RNA) where: Base-Base interactions energy: -323.672 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.317 local terms energy: -142.939048 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -459.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.859015 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.366 local terms energy: -151.293781 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -423.460577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.460577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.460577 (E_RNA) where: Base-Base interactions energy: -294.505 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.027 local terms energy: -128.929325 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -432.873846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.873846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.873846 (E_RNA) where: Base-Base interactions energy: -290.691 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.035 local terms energy: -142.147905 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -348.179234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.179234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.179234 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -106.182 Base-Backbone interact. energy: 1.511 local terms energy: -117.502281 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -390.025018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025018 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.134 local terms energy: -129.746060 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -333.139802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.139802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.139802 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.318 local terms energy: -128.715000 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -282.596724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.596724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596724 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -82.247 Base-Backbone interact. energy: 0.331 local terms energy: -102.937833 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -149.666510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.666510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.666510 (E_RNA) where: Base-Base interactions energy: -65.906 where: short stacking energy: -47.627 Base-Backbone interact. energy: 0.059 local terms energy: -83.819895 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -119.388832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.388832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.388832 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -19.797 Base-Backbone interact. energy: 3.185 local terms energy: -76.199494 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: 0.513 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: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -460.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059136 (E_RNA) where: Base-Base interactions energy: -312.934 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.062 local terms energy: -147.062797 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -462.362500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.362500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.362500 (E_RNA) where: Base-Base interactions energy: -317.768 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.028 local terms energy: -144.565960 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -421.815316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.815316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.815316 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.592 local terms energy: -137.617823 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -426.224733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.224733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224733 (E_RNA) where: Base-Base interactions energy: -292.511 where: short stacking energy: -123.229 Base-Backbone interact. energy: -0.190 local terms energy: -133.523555 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -345.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970598 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.174 local terms energy: -128.212963 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -374.644162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644162 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.192 local terms energy: -122.653451 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -32.728 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -325.998986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.998986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998986 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -105.214 Base-Backbone interact. energy: 0.941 local terms energy: -109.128758 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -30.889 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -253.995542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.995542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.995542 (E_RNA) where: Base-Base interactions energy: -156.320 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.395 local terms energy: -97.280338 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -131.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949310 (E_RNA) where: Base-Base interactions energy: -38.498 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.012 local terms energy: -93.439789 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -148.653060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.653060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.653060 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -40.119 Base-Backbone interact. energy: -0.700 local terms energy: -80.625238 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -6.923 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -456.047933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.047933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.047933 (E_RNA) where: Base-Base interactions energy: -308.696 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.547 local terms energy: -146.805845 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -40.605 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: 482 Temperature: 0.950000 Total energy: -459.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.424806 (E_RNA) where: Base-Base interactions energy: -310.863 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.424 local terms energy: -148.137973 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.700 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: 482 Temperature: 1.000000 Total energy: -432.091508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.091508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.091508 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.484 local terms energy: -133.533722 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -421.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.930107 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -124.245 Base-Backbone interact. energy: 3.614 local terms energy: -130.663989 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -37.388 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -362.992846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.992846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992846 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -106.610 Base-Backbone interact. energy: 0.075 local terms energy: -120.188723 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -347.577401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.577401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.577401 (E_RNA) where: Base-Base interactions energy: -235.646 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.036 local terms energy: -111.895400 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -325.690988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.690988 (E_RNA) where: Base-Base interactions energy: -202.228 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.102 local terms energy: -123.360879 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -270.175709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.175709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.175709 (E_RNA) where: Base-Base interactions energy: -161.727 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.501 local terms energy: -107.947120 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -148.008751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.008751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.008751 (E_RNA) where: Base-Base interactions energy: -75.325 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.472 local terms energy: -72.211684 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: 7.826 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -154.369677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.369677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.369677 (E_RNA) where: Base-Base interactions energy: -53.857 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.297 local terms energy: -100.215484 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -464.386363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.386363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.386363 (E_RNA) where: Base-Base interactions energy: -315.813 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.009 local terms energy: -148.563654 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -460.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870676 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -137.099 Base-Backbone interact. energy: -1.250 local terms energy: -146.441091 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -45.121 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -426.898696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.898696 (E_RNA) where: Base-Base interactions energy: -292.262 where: short stacking energy: -120.548 Base-Backbone interact. energy: 1.597 local terms energy: -136.234007 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -378.446493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.446493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446493 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.318 local terms energy: -121.621150 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -28.802 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -384.102444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.102444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.102444 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.297 local terms energy: -135.499431 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -35.461 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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -336.688549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.688549 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.906 local terms energy: -125.658869 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -337.409629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.409629 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.118 local terms energy: -119.148596 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -26.150 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -256.268746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.268746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.268746 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -84.329 Base-Backbone interact. energy: 0.926 local terms energy: -107.281971 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -130.647921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.647921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.647921 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.146 local terms energy: -82.426202 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -135.047520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047520 (E_RNA) where: Base-Base interactions energy: -59.141 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.956 local terms energy: -74.950371 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -471.436199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.436199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436199 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.032 local terms energy: -143.546576 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -453.895844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.895844 (E_RNA) where: Base-Base interactions energy: -306.845 where: short stacking energy: -125.427 Base-Backbone interact. energy: 0.281 local terms energy: -147.332217 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -435.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455494 (E_RNA) where: Base-Base interactions energy: -293.405 where: short stacking energy: -116.544 Base-Backbone interact. energy: 0.020 local terms energy: -142.070410 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -383.343698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.343698 (E_RNA) where: Base-Base interactions energy: -268.624 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.153 local terms energy: -114.566724 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -399.429884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.429884 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.302 local terms energy: -136.291962 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -327.543096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543096 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.225 local terms energy: -103.868809 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -348.986001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.986001 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.163 local terms energy: -119.106093 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -30.479 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -276.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.476764 (E_RNA) where: Base-Base interactions energy: -172.850 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.100 local terms energy: -103.526586 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -145.853678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.853678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.853678 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -43.089 Base-Backbone interact. energy: -0.368 local terms energy: -93.578212 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -126.868607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.868607 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.324 local terms energy: -88.358666 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -467.010704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.010704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010704 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.594 local terms energy: -144.277199 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -463.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.551603 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -134.226 Base-Backbone interact. energy: -1.098 local terms energy: -142.713448 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.153 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -445.306122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306122 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.914 local terms energy: -136.851544 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -399.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.978693 (E_RNA) where: Base-Base interactions energy: -276.353 where: short stacking energy: -112.162 Base-Backbone interact. energy: 0.899 local terms energy: -124.525173 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -31.009 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -392.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.376390 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.418 local terms energy: -133.502717 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.008 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: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -359.198529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.198529 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.541 local terms energy: -124.267045 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -342.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.768529 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.201 local terms energy: -117.743475 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -297.528470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528470 (E_RNA) where: Base-Base interactions energy: -179.797 where: short stacking energy: -88.769 Base-Backbone interact. energy: -1.020 local terms energy: -116.711745 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -125.380349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.380349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.380349 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -36.745 Base-Backbone interact. energy: -0.252 local terms energy: -77.957798 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -159.909697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.909697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.909697 (E_RNA) where: Base-Base interactions energy: -64.455 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.452 local terms energy: -95.002496 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -464.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.857757 (E_RNA) where: Base-Base interactions energy: -313.127 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.742 local terms energy: -150.989353 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -456.818565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.818565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.818565 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.010 local terms energy: -145.381544 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -439.124701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.124701 (E_RNA) where: Base-Base interactions energy: -302.785 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.364 local terms energy: -135.975334 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -377.083875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083875 (E_RNA) where: Base-Base interactions energy: -250.030 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.445 local terms energy: -126.608375 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -28.691 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -398.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417447 (E_RNA) where: Base-Base interactions energy: -278.784 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.126 local terms energy: -119.507488 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -34.067 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -387.993849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.993849 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.127 local terms energy: -123.408622 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -336.278828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.278828 (E_RNA) where: Base-Base interactions energy: -217.029 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.303 local terms energy: -118.946963 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -27.217 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -257.426275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.426275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.426275 (E_RNA) where: Base-Base interactions energy: -172.791 where: short stacking energy: -54.541 Base-Backbone interact. energy: 1.754 local terms energy: -86.389370 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -134.496363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.496363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496363 (E_RNA) where: Base-Base interactions energy: -49.590 where: short stacking energy: -38.519 Base-Backbone interact. energy: 0.363 local terms energy: -85.268797 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: 4.977 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -117.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.264809 (E_RNA) where: Base-Base interactions energy: -44.728 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.472 local terms energy: -72.064939 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 3.180 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -458.381773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.381773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.381773 (E_RNA) where: Base-Base interactions energy: -328.088 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.172 local terms energy: -130.121373 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -463.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828126 (E_RNA) where: Base-Base interactions energy: -319.477 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.230 local terms energy: -144.121384 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -437.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.297476 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.679 local terms energy: -143.933769 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -402.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898742 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.053 local terms energy: -130.174503 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -360.615804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.615804 (E_RNA) where: Base-Base interactions energy: -237.047 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.254 local terms energy: -123.314579 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -27.128 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -368.276089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276089 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.391 local terms energy: -124.202376 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -28.017 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -300.366000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.366000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.366000 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.658 local terms energy: -100.427091 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -265.342778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.342778 (E_RNA) where: Base-Base interactions energy: -170.407 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.348 local terms energy: -94.588045 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -16.577 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -134.779032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.779032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.779032 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -38.988 Base-Backbone interact. energy: 0.272 local terms energy: -71.788694 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -124.365851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.365851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.365851 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -31.800 Base-Backbone interact. energy: 0.072 local terms energy: -88.670112 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -453.804797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.804797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804797 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.725 local terms energy: -146.589979 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.275 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: 488 Temperature: 0.950000 Total energy: -451.491283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.491283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.491283 (E_RNA) where: Base-Base interactions energy: -314.503 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.522 local terms energy: -136.466615 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -443.778626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.778626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778626 (E_RNA) where: Base-Base interactions energy: -299.279 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.128 local terms energy: -144.372241 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -396.726545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.726545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.726545 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.429 local terms energy: -141.941164 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -21.697 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -386.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375543 (E_RNA) where: Base-Base interactions energy: -255.623 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.153 local terms energy: -130.599763 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.792 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -332.219324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.219324 (E_RNA) where: Base-Base interactions energy: -213.951 where: short stacking energy: -94.824 Base-Backbone interact. energy: 0.896 local terms energy: -119.164390 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -274.132021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.132021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132021 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.192 local terms energy: -113.190839 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -16.829 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -289.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.013280 (E_RNA) where: Base-Base interactions energy: -189.490 where: short stacking energy: -77.739 Base-Backbone interact. energy: 0.672 local terms energy: -100.195204 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -137.849976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.849976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.849976 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.064 local terms energy: -93.072801 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -136.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.857483 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -42.026 Base-Backbone interact. energy: 1.957 local terms energy: -91.819762 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -465.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.162399 (E_RNA) where: Base-Base interactions energy: -333.118 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.023 local terms energy: -132.021339 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -444.242970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242970 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.018 local terms energy: -147.688658 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.359 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -427.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.526383 (E_RNA) where: Base-Base interactions energy: -285.671 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.266 local terms energy: -141.589387 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -413.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.231436 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.073 local terms energy: -135.518775 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.459 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -376.919612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.919612 (E_RNA) where: Base-Base interactions energy: -254.862 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.140 local terms energy: -121.918483 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -349.916245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.916245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.916245 (E_RNA) where: Base-Base interactions energy: -230.449 where: short stacking energy: -97.068 Base-Backbone interact. energy: -1.549 local terms energy: -117.917796 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -271.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636916 (E_RNA) where: Base-Base interactions energy: -178.819 where: short stacking energy: -88.779 Base-Backbone interact. energy: -1.466 local terms energy: -91.351917 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -274.221972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.221972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.221972 (E_RNA) where: Base-Base interactions energy: -177.083 where: short stacking energy: -85.994 Base-Backbone interact. energy: -1.714 local terms energy: -95.425417 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -18.578 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: 489 Temperature: 1.300000 Total energy: -134.030245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.030245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.030245 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.180 local terms energy: -89.213199 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -126.395283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.395283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.395283 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -40.095 Base-Backbone interact. energy: 0.686 local terms energy: -86.986879 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -470.508249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508249 (E_RNA) where: Base-Base interactions energy: -319.606 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.942 local terms energy: -149.959939 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.914 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: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -439.001680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.001680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.001680 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.015 local terms energy: -143.014934 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -436.860535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860535 (E_RNA) where: Base-Base interactions energy: -301.374 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.317 local terms energy: -135.169379 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -420.304765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.304765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.304765 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.233 local terms energy: -140.517581 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.592 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -349.227301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.227301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.227301 (E_RNA) where: Base-Base interactions energy: -220.317 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.080 local terms energy: -128.829701 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -346.791015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.791015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.791015 (E_RNA) where: Base-Base interactions energy: -233.633 where: short stacking energy: -90.852 Base-Backbone interact. energy: 0.981 local terms energy: -114.138302 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -264.437627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.437627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.437627 (E_RNA) where: Base-Base interactions energy: -167.199 where: short stacking energy: -75.046 Base-Backbone interact. energy: 0.680 local terms energy: -97.917878 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -10.551 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -245.162750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.162750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.162750 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.512 local terms energy: -82.179080 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -140.529183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.529183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.529183 (E_RNA) where: Base-Base interactions energy: -62.816 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.449 local terms energy: -77.264653 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -11.508 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -145.683037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.683037 (E_RNA) where: Base-Base interactions energy: -79.164 where: short stacking energy: -47.185 Base-Backbone interact. energy: 1.225 local terms energy: -67.744094 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -469.263640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263640 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.799 local terms energy: -140.872104 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -447.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259742 (E_RNA) where: Base-Base interactions energy: -308.269 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.628 local terms energy: -138.363082 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -440.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637718 (E_RNA) where: Base-Base interactions energy: -301.323 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.990 local terms energy: -138.324644 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -423.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.860193 (E_RNA) where: Base-Base interactions energy: -288.288 where: short stacking energy: -111.397 Base-Backbone interact. energy: 2.060 local terms energy: -137.631364 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -353.406609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406609 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.062 local terms energy: -122.726534 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -269.579079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579079 (E_RNA) where: Base-Base interactions energy: -150.988 where: short stacking energy: -80.602 Base-Backbone interact. energy: 0.044 local terms energy: -118.634392 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -306.098776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.098776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.098776 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.440 local terms energy: -110.974154 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -18.369 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -234.406450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.406450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.406450 (E_RNA) where: Base-Base interactions energy: -135.976 where: short stacking energy: -58.367 Base-Backbone interact. energy: -0.647 local terms energy: -97.783209 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -136.561731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.561731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.561731 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.071 local terms energy: -88.008772 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -129.500539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.500539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.500539 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -31.835 Base-Backbone interact. energy: -1.610 local terms energy: -81.789131 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: 0.319 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -446.192619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.192619 (E_RNA) where: Base-Base interactions energy: -301.443 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.238 local terms energy: -144.510995 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.502 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: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -459.887666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.887666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887666 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.567 local terms energy: -139.877127 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.795 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -433.733923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.733923 (E_RNA) where: Base-Base interactions energy: -293.700 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.143 local terms energy: -139.890818 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.178 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -428.118550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.118550 (E_RNA) where: Base-Base interactions energy: -293.455 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.126 local terms energy: -134.537921 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -346.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.497526 (E_RNA) where: Base-Base interactions energy: -220.360 where: short stacking energy: -95.610 Base-Backbone interact. energy: 0.107 local terms energy: -126.244580 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -28.897 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -263.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.967369 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.714 local terms energy: -98.871657 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.356 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -311.555809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.555809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.555809 (E_RNA) where: Base-Base interactions energy: -208.749 where: short stacking energy: -94.118 Base-Backbone interact. energy: 0.084 local terms energy: -102.889964 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -211.954654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.954654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.954654 (E_RNA) where: Base-Base interactions energy: -121.910 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.318 local terms energy: -89.726506 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -14.705 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -133.576206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576206 (E_RNA) where: Base-Base interactions energy: -52.047 where: short stacking energy: -43.569 Base-Backbone interact. energy: -0.209 local terms energy: -81.319810 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -4.815 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -127.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.932027 (E_RNA) where: Base-Base interactions energy: -47.607 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.254 local terms energy: -80.071100 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -8.778 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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -459.354089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.354089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354089 (E_RNA) where: Base-Base interactions energy: -314.372 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.300 local terms energy: -144.681606 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.524 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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -438.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.786751 (E_RNA) where: Base-Base interactions energy: -302.155 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.105 local terms energy: -136.525968 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -440.855172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.855172 (E_RNA) where: Base-Base interactions energy: -291.226 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.008 local terms energy: -149.620513 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -430.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.024025 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -121.828 Base-Backbone interact. energy: 0.172 local terms energy: -137.497291 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.307 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -363.325600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.325600 (E_RNA) where: Base-Base interactions energy: -229.533 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.516 local terms energy: -133.277328 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -345.902504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.902504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902504 (E_RNA) where: Base-Base interactions energy: -229.897 where: short stacking energy: -108.759 Base-Backbone interact. energy: 4.735 local terms energy: -120.740310 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -256.923690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.923690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.923690 (E_RNA) where: Base-Base interactions energy: -155.559 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.143 local terms energy: -101.221819 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -217.461167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.461167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.461167 (E_RNA) where: Base-Base interactions energy: -127.487 where: short stacking energy: -57.189 Base-Backbone interact. energy: 0.283 local terms energy: -90.257266 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -147.430974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.430974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.430974 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -47.415 Base-Backbone interact. energy: 1.204 local terms energy: -91.340478 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -3.879 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -140.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.121221 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -57.867 Base-Backbone interact. energy: -1.371 local terms energy: -80.882490 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: 2.025 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -445.549121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.549121 (E_RNA) where: Base-Base interactions energy: -300.590 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.024 local terms energy: -144.934912 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -462.689376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.689376 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.791 local terms energy: -134.158584 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -440.013394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.013394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.013394 (E_RNA) where: Base-Base interactions energy: -299.944 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.024 local terms energy: -140.045128 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -419.288691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.288691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.288691 (E_RNA) where: Base-Base interactions energy: -276.511 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.005 local terms energy: -142.772698 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -372.417531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417531 (E_RNA) where: Base-Base interactions energy: -241.670 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.617 local terms energy: -130.130679 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -357.594730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.594730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.594730 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.483 local terms energy: -120.459065 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -283.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.869099 (E_RNA) where: Base-Base interactions energy: -193.483 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.382 local terms energy: -90.003957 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -12.011 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -235.605393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.605393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.605393 (E_RNA) where: Base-Base interactions energy: -138.534 where: short stacking energy: -72.649 Base-Backbone interact. energy: 0.509 local terms energy: -97.579768 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -176.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828164 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.838 local terms energy: -88.229761 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -154.262020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.262020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.262020 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.637 local terms energy: -81.980924 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.784 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -453.748031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.748031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748031 (E_RNA) where: Base-Base interactions energy: -306.685 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.130 local terms energy: -146.932521 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -445.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369755 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.068 local terms energy: -138.438239 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -419.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.005133 (E_RNA) where: Base-Base interactions energy: -290.450 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.560 local terms energy: -127.995105 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -447.194451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.194451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194451 (E_RNA) where: Base-Base interactions energy: -305.830 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.013 local terms energy: -141.351348 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -365.240263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240263 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.173 local terms energy: -126.318777 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -334.618131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.618131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618131 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.233 local terms energy: -122.119179 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -279.877207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877207 (E_RNA) where: Base-Base interactions energy: -158.907 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.306 local terms energy: -120.664499 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -246.949286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.949286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.949286 (E_RNA) where: Base-Base interactions energy: -147.075 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.012 local terms energy: -99.862127 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -12.489 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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -209.939805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.939805 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -54.792 Base-Backbone interact. energy: 0.167 local terms energy: -91.347354 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -5.897 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -138.657035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.657035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.657035 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.132 local terms energy: -71.509617 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -473.690059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.690059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.690059 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.405 local terms energy: -146.284497 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -439.709769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.709769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709769 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.526 local terms energy: -130.894496 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -457.626073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.626073 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.005 local terms energy: -144.891811 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -419.610719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.610719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610719 (E_RNA) where: Base-Base interactions energy: -287.256 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.002 local terms energy: -132.352326 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.806 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -377.826511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.826511 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.387 local terms energy: -129.016649 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -343.296269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.296269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.296269 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.255 local terms energy: -121.556081 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -246.121784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.121784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.121784 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.303 local terms energy: -97.230179 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -275.785371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.785371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.785371 (E_RNA) where: Base-Base interactions energy: -173.678 where: short stacking energy: -90.268 Base-Backbone interact. energy: 0.215 local terms energy: -102.321966 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -228.642476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.642476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.642476 (E_RNA) where: Base-Base interactions energy: -128.422 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.326 local terms energy: -99.894532 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -130.991707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.991707 (E_RNA) where: Base-Base interactions energy: -42.321 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.126 local terms energy: -88.544771 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -462.608451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608451 (E_RNA) where: Base-Base interactions energy: -318.550 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.670 local terms energy: -143.388525 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.804 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: 497 Temperature: 0.950000 Total energy: -427.572427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572427 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -135.322 Base-Backbone interact. energy: -1.023 local terms energy: -133.456263 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -449.824546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.824546 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -130.498 Base-Backbone interact. energy: 1.756 local terms energy: -142.451782 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.323 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -392.792947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.792947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.792947 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.716 local terms energy: -121.508482 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -408.630490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.630490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.630490 (E_RNA) where: Base-Base interactions energy: -278.770 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.328 local terms energy: -129.532208 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -306.223346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.223346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.223346 (E_RNA) where: Base-Base interactions energy: -198.389 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.356 local terms energy: -107.478943 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -348.576519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.576519 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.241 local terms energy: -105.631141 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -270.187173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.187173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187173 (E_RNA) where: Base-Base interactions energy: -172.181 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.146 local terms energy: -97.859754 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -17.544 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: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -229.760560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.760560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760560 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.171 local terms energy: -99.075578 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -141.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.296455 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.930 local terms energy: -63.055341 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -2.351 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: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -465.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.318103 (E_RNA) where: Base-Base interactions energy: -311.308 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.293 local terms energy: -153.716910 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.502 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -427.583722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.583722 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.434 local terms energy: -139.035915 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -448.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.277918 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.417 local terms energy: -145.258955 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -44.193 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -411.701590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.701590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.701590 (E_RNA) where: Base-Base interactions energy: -284.296 where: short stacking energy: -134.710 Base-Backbone interact. energy: 2.391 local terms energy: -129.796410 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.330 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: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -382.201702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.201702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201702 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.019 local terms energy: -120.802816 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.600 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -356.674088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.674088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.674088 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.258 local terms energy: -116.505266 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -270.416072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.416072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.416072 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -77.134 Base-Backbone interact. energy: 0.146 local terms energy: -105.592356 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -319.006925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.006925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.006925 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.817 local terms energy: -109.153122 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -26.019 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -134.275750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.275750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.275750 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -36.143 Base-Backbone interact. energy: 0.069 local terms energy: -79.161391 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 3.372 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: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -234.811995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.811995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.811995 (E_RNA) where: Base-Base interactions energy: -154.769 where: short stacking energy: -61.406 Base-Backbone interact. energy: 1.424 local terms energy: -81.467455 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -464.505653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.505653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.505653 (E_RNA) where: Base-Base interactions energy: -317.340 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.335 local terms energy: -146.830307 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -441.490224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.490224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.490224 (E_RNA) where: Base-Base interactions energy: -302.182 where: short stacking energy: -130.783 Base-Backbone interact. energy: -1.264 local terms energy: -138.044245 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -433.471128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.471128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.471128 (E_RNA) where: Base-Base interactions energy: -292.511 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.101 local terms energy: -140.859549 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -384.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.989968 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.184 local terms energy: -121.278666 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -393.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.168815 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.494 local terms energy: -127.587178 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -364.272684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272684 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -110.348 Base-Backbone interact. energy: -0.096 local terms energy: -108.541460 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -33.218 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -288.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.487793 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -85.440 Base-Backbone interact. energy: 0.131 local terms energy: -99.636494 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -24.503 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -333.935550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.935550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.935550 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -91.476 Base-Backbone interact. energy: 3.502 local terms energy: -123.856630 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -140.196245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.196245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.196245 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.185 local terms energy: -90.325109 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -205.833402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.833402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.833402 (E_RNA) where: Base-Base interactions energy: -125.883 where: short stacking energy: -56.282 Base-Backbone interact. energy: 0.573 local terms energy: -80.523331 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -468.132038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132038 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.495 local terms energy: -145.788149 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -443.616816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.616816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.616816 (E_RNA) where: Base-Base interactions energy: -294.742 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.046 local terms energy: -148.828690 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -423.848599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848599 (E_RNA) where: Base-Base interactions energy: -281.840 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.252 local terms energy: -141.756246 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.795 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -394.784745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.784745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.784745 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.024 local terms energy: -120.466672 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -415.305252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.305252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305252 (E_RNA) where: Base-Base interactions energy: -286.967 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.245 local terms energy: -128.092966 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -392.374077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374077 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.152 local terms energy: -130.498733 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -337.762317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.762317 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -97.069 Base-Backbone interact. energy: 0.220 local terms energy: -114.286704 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -256.427258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.427258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.427258 (E_RNA) where: Base-Base interactions energy: -153.327 where: short stacking energy: -66.538 Base-Backbone interact. energy: -0.269 local terms energy: -102.831499 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -247.035625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.035625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035625 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -59.603 Base-Backbone interact. energy: 1.409 local terms energy: -100.255730 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -123.350386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.350386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.350386 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -42.804 Base-Backbone interact. energy: 1.077 local terms energy: -80.099889 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -460.838737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.838737 (E_RNA) where: Base-Base interactions energy: -319.752 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.198 local terms energy: -140.889227 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.787 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -424.914573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914573 (E_RNA) where: Base-Base interactions energy: -284.392 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.243 local terms energy: -140.280043 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -438.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044012 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.974 local terms energy: -137.668432 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -41.959 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -407.864778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.864778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.864778 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.470 local terms energy: -131.832227 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.144 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -382.198135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.198135 (E_RNA) where: Base-Base interactions energy: -250.693 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.117 local terms energy: -131.388241 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -32.906 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -372.396803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.396803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.396803 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.294 local terms energy: -116.759756 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -32.464 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -324.153278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153278 (E_RNA) where: Base-Base interactions energy: -209.551 where: short stacking energy: -88.649 Base-Backbone interact. energy: 1.440 local terms energy: -116.042615 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -260.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453602 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -69.079 Base-Backbone interact. energy: 0.748 local terms energy: -104.362069 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -211.103097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.103097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.103097 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -64.701 Base-Backbone interact. energy: 0.172 local terms energy: -78.588617 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -135.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.178966 (E_RNA) where: Base-Base interactions energy: -57.570 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.059 local terms energy: -77.549901 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: 5.494 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 30455621 moves confirmed later: 35811298 all moves confirmed: 66266919 percent of confirmed moves: 8.283365 current total energy: -410.694025 recalc. total energy: -410.694025 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22010035 moves confirmed later: 24841939 all moves confirmed: 46851974 percent of confirmed moves: 5.856497 current total energy: -376.930033 recalc. total energy: -376.930033 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 46248751 moves confirmed later: 56464665 all moves confirmed: 102713416 percent of confirmed moves: 12.839177 current total energy: -330.114058 recalc. total energy: -330.114058 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27068534 moves confirmed later: 31455577 all moves confirmed: 58524111 percent of confirmed moves: 7.315514 current total energy: -418.392915 recalc. total energy: -418.392915 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26404779 moves confirmed later: 30672211 all moves confirmed: 57076990 percent of confirmed moves: 7.134624 current total energy: -328.122229 recalc. total energy: -328.122229 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23449143 moves confirmed later: 26736972 all moves confirmed: 50186115 percent of confirmed moves: 6.273264 current total energy: -322.177195 recalc. total energy: -322.177195 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24308574 moves confirmed later: 27813585 all moves confirmed: 52122159 percent of confirmed moves: 6.515270 current total energy: -263.916322 recalc. total energy: -263.916322 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23632885 moves confirmed later: 26980045 all moves confirmed: 50612930 percent of confirmed moves: 6.326616 current total energy: -195.607269 recalc. total energy: -195.607269 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 39354476 moves confirmed later: 47641448 all moves confirmed: 86995924 percent of confirmed moves: 10.874491 current total energy: -122.082633 recalc. total energy: -122.082633 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39258102 moves confirmed later: 47194095 all moves confirmed: 86452197 percent of confirmed moves: 10.806525 current total energy: -33.424524 recalc. total energy: -33.424524 out arg RESULTS//1/ZL-e29a2c91_01 Time of doing 8000000 iterations: 4971.088 seconds