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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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/4bs2_rna-5d9ca323/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/4bs2_rna-5d9ca323/inputs/seq.fa: 1 curr_seq: _GUGUGAAUGAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUGAAUGAAU 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 12 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: 65 n_atoms_counter: 65 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 chain: 1: _xxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 12.000000 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: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -42.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.681061 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -42.680999 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -49.300437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.300437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.300437 (E_RNA) where: Base-Base interactions energy: -15.879 where: short stacking energy: -11.051 Base-Backbone interact. energy: -1.222 local terms energy: -32.199562 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -55.262670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.262670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.262670 (E_RNA) where: Base-Base interactions energy: -14.861 where: short stacking energy: -13.388 Base-Backbone interact. energy: -0.162 local terms energy: -40.240464 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -7.138 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -50.489310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.489310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.489310 (E_RNA) where: Base-Base interactions energy: -14.888 where: short stacking energy: -14.888 Base-Backbone interact. energy: -0.001 local terms energy: -35.600345 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -8.138 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -4.947 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -50.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.550104 (E_RNA) where: Base-Base interactions energy: -14.802 where: short stacking energy: -11.484 Base-Backbone interact. energy: -0.567 local terms energy: -35.181613 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: 0.927 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -51.681487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.681487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.681487 (E_RNA) where: Base-Base interactions energy: -18.858 where: short stacking energy: -13.346 Base-Backbone interact. energy: -0.007 local terms energy: -32.816154 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -50.638903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.638903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.638903 (E_RNA) where: Base-Base interactions energy: -12.283 where: short stacking energy: -6.522 Base-Backbone interact. energy: -0.053 local terms energy: -38.302887 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -41.910792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.910792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.910792 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -41.910728 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -42.076376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.076376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.076376 (E_RNA) where: Base-Base interactions energy: -6.735 where: short stacking energy: -6.735 Base-Backbone interact. energy: -0.002 local terms energy: -35.339470 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -41.777034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.777034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.777034 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -41.776970 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -41.814276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.814276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.814276 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -41.814212 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -50.765932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.765932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.765932 (E_RNA) where: Base-Base interactions energy: -9.176 where: short stacking energy: -8.250 Base-Backbone interact. energy: -0.147 local terms energy: -41.443138 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -51.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.178216 (E_RNA) where: Base-Base interactions energy: -16.227 where: short stacking energy: -14.331 Base-Backbone interact. energy: -0.284 local terms energy: -34.666679 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -6.754 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -52.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.194673 (E_RNA) where: Base-Base interactions energy: -9.492 where: short stacking energy: -6.583 Base-Backbone interact. energy: -0.062 local terms energy: -42.640701 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -44.976041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.976041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.976041 (E_RNA) where: Base-Base interactions energy: -10.341 where: short stacking energy: -9.873 Base-Backbone interact. energy: -0.731 local terms energy: -33.904829 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -47.824661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.824661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.824661 (E_RNA) where: Base-Base interactions energy: -14.894 where: short stacking energy: -14.128 Base-Backbone interact. energy: -0.080 local terms energy: -32.850716 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: 1.058 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -42.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.996110 (E_RNA) where: Base-Base interactions energy: -14.599 where: short stacking energy: -11.539 Base-Backbone interact. energy: -0.012 local terms energy: -28.384579 where: bonds (distance) C4'-P energy: -5.879 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -4.715 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -47.573752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.573752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.573752 (E_RNA) where: Base-Base interactions energy: -14.567 where: short stacking energy: -11.593 Base-Backbone interact. energy: -0.055 local terms energy: -32.951641 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: 1.253 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -37.667033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.667033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.667033 (E_RNA) where: Base-Base interactions energy: -9.349 where: short stacking energy: -9.349 Base-Backbone interact. energy: -0.049 local terms energy: -28.268700 where: bonds (distance) C4'-P energy: -5.884 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -41.619080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.619080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.619080 (E_RNA) where: Base-Base interactions energy: -7.938 where: short stacking energy: -7.938 Base-Backbone interact. energy: -0.239 local terms energy: -33.441661 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -0.323 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -40.045544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.045544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.045544 (E_RNA) where: Base-Base interactions energy: -9.188 where: short stacking energy: -9.188 Base-Backbone interact. energy: -0.131 local terms energy: -30.726032 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -52.986578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.986578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.986578 (E_RNA) where: Base-Base interactions energy: -15.358 where: short stacking energy: -15.358 Base-Backbone interact. energy: -0.005 local terms energy: -37.623140 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -48.966737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.966737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.966737 (E_RNA) where: Base-Base interactions energy: -13.610 where: short stacking energy: -13.610 Base-Backbone interact. energy: 0.079 local terms energy: -35.435666 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -6.592 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -51.882488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.882488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.882488 (E_RNA) where: Base-Base interactions energy: -15.422 where: short stacking energy: -11.930 Base-Backbone interact. energy: -0.002 local terms energy: -36.459219 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -6.804 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -45.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.449071 (E_RNA) where: Base-Base interactions energy: -10.642 where: short stacking energy: -10.642 Base-Backbone interact. energy: -0.141 local terms energy: -34.666093 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -51.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.810107 (E_RNA) where: Base-Base interactions energy: -14.160 where: short stacking energy: -14.160 Base-Backbone interact. energy: -0.068 local terms energy: -37.581689 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -45.994147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.994147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.994147 (E_RNA) where: Base-Base interactions energy: -11.959 where: short stacking energy: -11.959 Base-Backbone interact. energy: -0.029 local terms energy: -34.006510 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -7.751 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -40.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.824852 (E_RNA) where: Base-Base interactions energy: -10.757 where: short stacking energy: -10.374 Base-Backbone interact. energy: 0.218 local terms energy: -30.285472 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: 1.041 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -42.434958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.434958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.434958 (E_RNA) where: Base-Base interactions energy: -15.378 where: short stacking energy: -9.021 Base-Backbone interact. energy: -0.234 local terms energy: -26.822930 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -43.212215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.212215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.212215 (E_RNA) where: Base-Base interactions energy: -15.209 where: short stacking energy: -11.856 Base-Backbone interact. energy: -0.048 local terms energy: -27.955686 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -42.106047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.106047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.106047 (E_RNA) where: Base-Base interactions energy: -8.050 where: short stacking energy: -8.050 Base-Backbone interact. energy: -0.630 local terms energy: -33.426019 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -7.460 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.129 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -53.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.643799 (E_RNA) where: Base-Base interactions energy: -16.168 where: short stacking energy: -16.168 Base-Backbone interact. energy: -0.001 local terms energy: -37.475027 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -47.485249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.485249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.485249 (E_RNA) where: Base-Base interactions energy: -12.291 where: short stacking energy: -11.895 Base-Backbone interact. energy: -0.015 local terms energy: -35.179357 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -2.232 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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -50.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.183487 (E_RNA) where: Base-Base interactions energy: -15.570 where: short stacking energy: -15.570 Base-Backbone interact. energy: -0.005 local terms energy: -34.608634 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -6.868 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -2.346 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -49.883879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.883879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.883879 (E_RNA) where: Base-Base interactions energy: -14.459 where: short stacking energy: -13.114 Base-Backbone interact. energy: -0.091 local terms energy: -35.333716 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -7.336 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -42.411015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.411015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.411015 (E_RNA) where: Base-Base interactions energy: -10.867 where: short stacking energy: -10.867 Base-Backbone interact. energy: -0.138 local terms energy: -31.405851 where: bonds (distance) C4'-P energy: -6.721 bonds (distance) P-C4' energy: -7.278 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -42.378626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.378626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.378626 (E_RNA) where: Base-Base interactions energy: -18.338 where: short stacking energy: -6.224 Base-Backbone interact. energy: -0.651 local terms energy: -23.389862 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -8.506 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: 6.937 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: 5 Temperature: 1.200000 Total energy: -40.701633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.701633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.701633 (E_RNA) where: Base-Base interactions energy: -16.089 where: short stacking energy: -7.669 Base-Backbone interact. energy: -0.177 local terms energy: -24.435472 where: bonds (distance) C4'-P energy: -4.800 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -39.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.189084 (E_RNA) where: Base-Base interactions energy: -10.329 where: short stacking energy: -5.033 Base-Backbone interact. energy: -0.116 local terms energy: -28.744825 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -41.143650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.143650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.143650 (E_RNA) where: Base-Base interactions energy: -7.358 where: short stacking energy: -6.848 Base-Backbone interact. energy: -0.040 local terms energy: -33.745908 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -34.709161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.709161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.709161 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 Base-Backbone interact. energy: -0.729 local terms energy: -27.920889 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.622 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -52.793761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.793761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.793761 (E_RNA) where: Base-Base interactions energy: -18.473 where: short stacking energy: -15.150 Base-Backbone interact. energy: 0.551 local terms energy: -34.872252 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -49.470491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.470491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.470491 (E_RNA) where: Base-Base interactions energy: -13.888 where: short stacking energy: -10.052 Base-Backbone interact. energy: -0.121 local terms energy: -35.461627 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -52.707035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.707035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.707035 (E_RNA) where: Base-Base interactions energy: -17.591 where: short stacking energy: -17.225 Base-Backbone interact. energy: -0.398 local terms energy: -34.718124 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -7.675 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -52.400997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.400997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.400997 (E_RNA) where: Base-Base interactions energy: -15.634 where: short stacking energy: -15.634 Base-Backbone interact. energy: -0.042 local terms energy: -36.724954 where: bonds (distance) C4'-P energy: -8.807 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -4.032 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: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -46.556661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.556661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.556661 (E_RNA) where: Base-Base interactions energy: -9.389 where: short stacking energy: -9.389 Base-Backbone interact. energy: -0.083 local terms energy: -37.084899 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -8.652 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -38.914903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.914903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.914903 (E_RNA) where: Base-Base interactions energy: -11.225 where: short stacking energy: -8.508 Base-Backbone interact. energy: -0.198 local terms energy: -27.491317 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -2.943 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: 0.063 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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -46.716270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.716270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.716270 (E_RNA) where: Base-Base interactions energy: -14.835 where: short stacking energy: -13.267 Base-Backbone interact. energy: -0.418 local terms energy: -31.463835 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -3.840 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -40.240817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.240817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.240817 (E_RNA) where: Base-Base interactions energy: -8.322 where: short stacking energy: -8.322 Base-Backbone interact. energy: -0.281 local terms energy: -31.637536 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -37.490383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.490383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.490383 (E_RNA) where: Base-Base interactions energy: -11.661 where: short stacking energy: -6.572 Base-Backbone interact. energy: -0.037 local terms energy: -25.792148 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -1.966 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -37.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.707257 (E_RNA) where: Base-Base interactions energy: -9.177 where: short stacking energy: -7.983 Base-Backbone interact. energy: 0.025 local terms energy: -28.555453 where: bonds (distance) C4'-P energy: -5.681 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -56.651349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.651349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.651349 (E_RNA) where: Base-Base interactions energy: -17.979 where: short stacking energy: -15.917 Base-Backbone interact. energy: -0.030 local terms energy: -38.643304 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -3.947 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: 7 Temperature: 0.950000 Total energy: -52.710198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.710198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.710198 (E_RNA) where: Base-Base interactions energy: -11.894 where: short stacking energy: -11.894 Base-Backbone interact. energy: -0.072 local terms energy: -40.744718 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -7.840 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -51.820165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.820165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.820165 (E_RNA) where: Base-Base interactions energy: -18.715 where: short stacking energy: -11.523 Base-Backbone interact. energy: -0.072 local terms energy: -33.032791 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -42.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.260787 (E_RNA) where: Base-Base interactions energy: -7.845 where: short stacking energy: -7.845 Base-Backbone interact. energy: -0.069 local terms energy: -34.346846 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -43.604906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.604906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.604906 (E_RNA) where: Base-Base interactions energy: -11.152 where: short stacking energy: -11.152 Base-Backbone interact. energy: -0.188 local terms energy: -32.265371 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -45.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.666926 (E_RNA) where: Base-Base interactions energy: -11.186 where: short stacking energy: -4.112 Base-Backbone interact. energy: -0.494 local terms energy: -33.986755 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -45.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.462877 (E_RNA) where: Base-Base interactions energy: -10.879 where: short stacking energy: -6.422 Base-Backbone interact. energy: -0.010 local terms energy: -34.574189 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -41.716252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.716252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.716252 (E_RNA) where: Base-Base interactions energy: -13.070 where: short stacking energy: -13.070 Base-Backbone interact. energy: -0.245 local terms energy: -28.401367 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -8.954 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -39.151808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.151808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.151808 (E_RNA) where: Base-Base interactions energy: -12.400 where: short stacking energy: -11.857 Base-Backbone interact. energy: -0.118 local terms energy: -26.633601 where: bonds (distance) C4'-P energy: -5.506 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -5.319 flat angles P-C4'-P energy: -7.107 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -41.555110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.555110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.555110 (E_RNA) where: Base-Base interactions energy: -12.918 where: short stacking energy: -8.978 Base-Backbone interact. energy: -0.217 local terms energy: -28.419983 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -7.081 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -51.787601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.787601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.787601 (E_RNA) where: Base-Base interactions energy: -15.495 where: short stacking energy: -9.502 Base-Backbone interact. energy: -1.258 local terms energy: -35.034041 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -8.923 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -48.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.555948 (E_RNA) where: Base-Base interactions energy: -9.801 where: short stacking energy: -9.277 Base-Backbone interact. energy: -0.877 local terms energy: -37.878017 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -2.153 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -45.227113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.227113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.227113 (E_RNA) where: Base-Base interactions energy: -13.869 where: short stacking energy: -11.407 Base-Backbone interact. energy: -0.334 local terms energy: -31.023596 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -5.480 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -47.204049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.204049 (E_RNA) where: Base-Base interactions energy: -12.512 where: short stacking energy: -12.512 Base-Backbone interact. energy: -0.002 local terms energy: -34.689777 where: bonds (distance) C4'-P energy: -5.698 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -46.168634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.168634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.168634 (E_RNA) where: Base-Base interactions energy: -10.253 where: short stacking energy: -8.471 Base-Backbone interact. energy: -0.001 local terms energy: -35.914888 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -5.904 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -40.460143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.460143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.460143 (E_RNA) where: Base-Base interactions energy: -9.475 where: short stacking energy: -6.696 Base-Backbone interact. energy: -0.151 local terms energy: -30.833268 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -38.960050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.960050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.960050 (E_RNA) where: Base-Base interactions energy: -7.417 where: short stacking energy: -7.417 Base-Backbone interact. energy: -0.171 local terms energy: -31.372046 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -4.461 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -39.591355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.591355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.591355 (E_RNA) where: Base-Base interactions energy: -6.468 where: short stacking energy: -6.468 Base-Backbone interact. energy: -0.112 local terms energy: -33.011278 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: 1.204 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -42.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.578116 (E_RNA) where: Base-Base interactions energy: -7.710 where: short stacking energy: -7.710 Base-Backbone interact. energy: -0.049 local terms energy: -34.819561 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -4.732 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -35.953478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.953478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.953478 (E_RNA) where: Base-Base interactions energy: -4.902 where: short stacking energy: -4.902 Base-Backbone interact. energy: -0.442 local terms energy: -30.610402 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -50.932205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.932205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.932205 (E_RNA) where: Base-Base interactions energy: -14.113 where: short stacking energy: -14.113 Base-Backbone interact. energy: -0.175 local terms energy: -36.644315 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: 0.005 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -49.743172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.743172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.743172 (E_RNA) where: Base-Base interactions energy: -10.660 where: short stacking energy: -10.660 Base-Backbone interact. energy: -0.003 local terms energy: -39.079581 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -50.836390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.836390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.836390 (E_RNA) where: Base-Base interactions energy: -17.025 where: short stacking energy: -17.025 Base-Backbone interact. energy: -0.020 local terms energy: -33.790939 where: bonds (distance) C4'-P energy: -5.661 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -43.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.237520 (E_RNA) where: Base-Base interactions energy: -8.848 where: short stacking energy: -6.263 Base-Backbone interact. energy: 0.037 local terms energy: -34.427257 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -43.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.742273 (E_RNA) where: Base-Base interactions energy: -12.081 where: short stacking energy: -12.081 Base-Backbone interact. energy: -0.120 local terms energy: -31.541171 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -3.356 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -40.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.224933 (E_RNA) where: Base-Base interactions energy: -7.848 where: short stacking energy: -7.848 Base-Backbone interact. energy: -0.934 local terms energy: -31.442983 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -5.152 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: 1.773 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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -41.876659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.876659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.876659 (E_RNA) where: Base-Base interactions energy: -10.084 where: short stacking energy: -9.781 Base-Backbone interact. energy: -0.049 local terms energy: -31.744215 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -7.672 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -5.042 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -43.425306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.425306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.425306 (E_RNA) where: Base-Base interactions energy: -10.886 where: short stacking energy: -8.500 Base-Backbone interact. energy: -0.711 local terms energy: -31.828166 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -38.804909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.804909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.804909 (E_RNA) where: Base-Base interactions energy: -7.791 where: short stacking energy: -7.016 Base-Backbone interact. energy: -0.068 local terms energy: -30.946240 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -7.562 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -3.561 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -41.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.719009 (E_RNA) where: Base-Base interactions energy: -9.006 where: short stacking energy: -7.906 Base-Backbone interact. energy: -0.726 local terms energy: -31.986993 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -59.356939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.356939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.356939 (E_RNA) where: Base-Base interactions energy: -15.655 where: short stacking energy: -15.655 Base-Backbone interact. energy: -0.012 local terms energy: -43.689511 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -55.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.287852 (E_RNA) where: Base-Base interactions energy: -18.473 where: short stacking energy: -16.479 Base-Backbone interact. energy: -0.260 local terms energy: -36.555517 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: 0.750 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -49.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.474076 (E_RNA) where: Base-Base interactions energy: -14.104 where: short stacking energy: -13.509 Base-Backbone interact. energy: -0.297 local terms energy: -35.073682 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -46.280945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.280945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.280945 (E_RNA) where: Base-Base interactions energy: -14.811 where: short stacking energy: -14.811 Base-Backbone interact. energy: -0.004 local terms energy: -31.466351 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -0.713 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -52.654451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.654451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.654451 (E_RNA) where: Base-Base interactions energy: -17.827 where: short stacking energy: -16.763 Base-Backbone interact. energy: -0.180 local terms energy: -34.647516 where: bonds (distance) C4'-P energy: -6.587 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -6.118 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -40.920489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.920489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.920489 (E_RNA) where: Base-Base interactions energy: -10.942 where: short stacking energy: -9.935 Base-Backbone interact. energy: -0.176 local terms energy: -29.802807 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: 2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -40.832334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.832334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.832334 (E_RNA) where: Base-Base interactions energy: -10.419 where: short stacking energy: -10.419 Base-Backbone interact. energy: 1.113 local terms energy: -31.526908 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -0.642 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: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -39.690780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.690780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.690780 (E_RNA) where: Base-Base interactions energy: -10.845 where: short stacking energy: -6.329 Base-Backbone interact. energy: -0.080 local terms energy: -28.766152 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -6.969 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -36.870642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.870642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.870642 (E_RNA) where: Base-Base interactions energy: -6.421 where: short stacking energy: -6.421 Base-Backbone interact. energy: -0.235 local terms energy: -30.215007 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -39.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.243003 (E_RNA) where: Base-Base interactions energy: -8.472 where: short stacking energy: -6.555 Base-Backbone interact. energy: -0.238 local terms energy: -30.533921 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -2.357 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -53.304035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.304035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.304035 (E_RNA) where: Base-Base interactions energy: -17.256 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.132 local terms energy: -35.915957 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -52.725388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.725388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.725388 (E_RNA) where: Base-Base interactions energy: -14.993 where: short stacking energy: -14.993 Base-Backbone interact. energy: -0.079 local terms energy: -37.653486 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -8.521 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -50.271638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.271638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.271638 (E_RNA) where: Base-Base interactions energy: -16.454 where: short stacking energy: -11.097 Base-Backbone interact. energy: -0.323 local terms energy: -33.494056 where: bonds (distance) C4'-P energy: -7.499 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -2.140 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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -46.860276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.860276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.860276 (E_RNA) where: Base-Base interactions energy: -6.929 where: short stacking energy: -6.929 Base-Backbone interact. energy: -0.258 local terms energy: -39.673639 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -50.421627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.421627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.421627 (E_RNA) where: Base-Base interactions energy: -13.904 where: short stacking energy: -12.799 Base-Backbone interact. energy: -0.037 local terms energy: -36.480876 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -4.791 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -43.438166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.438166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.438166 (E_RNA) where: Base-Base interactions energy: -9.434 where: short stacking energy: -7.467 Base-Backbone interact. energy: -0.096 local terms energy: -33.907689 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -45.274072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.274072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.274072 (E_RNA) where: Base-Base interactions energy: -10.809 where: short stacking energy: -10.809 Base-Backbone interact. energy: -0.521 local terms energy: -33.944749 where: bonds (distance) C4'-P energy: -5.987 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -4.354 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: 11 Temperature: 1.250000 Total energy: -38.822441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.822441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.822441 (E_RNA) where: Base-Base interactions energy: -5.394 where: short stacking energy: -5.394 Base-Backbone interact. energy: 0.790 local terms energy: -34.219323 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -1.130 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: 11 Temperature: 1.300000 Total energy: -36.696094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.696094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.696094 (E_RNA) where: Base-Base interactions energy: -11.656 where: short stacking energy: -11.656 Base-Backbone interact. energy: -0.212 local terms energy: -24.827450 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -6.022 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -42.997139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.997139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.997139 (E_RNA) where: Base-Base interactions energy: -13.026 where: short stacking energy: -13.198 Base-Backbone interact. energy: -0.122 local terms energy: -29.849257 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -0.448 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -56.512164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.512164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.512164 (E_RNA) where: Base-Base interactions energy: -17.178 where: short stacking energy: -15.579 Base-Backbone interact. energy: -0.061 local terms energy: -39.273278 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -53.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.236360 (E_RNA) where: Base-Base interactions energy: -16.097 where: short stacking energy: -16.097 Base-Backbone interact. energy: -0.035 local terms energy: -37.103979 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -44.869844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.869844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.869844 (E_RNA) where: Base-Base interactions energy: -10.345 where: short stacking energy: -7.360 Base-Backbone interact. energy: 0.130 local terms energy: -34.654092 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -50.129739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.129739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.129739 (E_RNA) where: Base-Base interactions energy: -14.345 where: short stacking energy: -12.266 Base-Backbone interact. energy: -0.362 local terms energy: -35.422922 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -7.996 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -48.115026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.115026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.115026 (E_RNA) where: Base-Base interactions energy: -10.083 where: short stacking energy: -10.083 Base-Backbone interact. energy: -0.010 local terms energy: -38.022371 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -7.713 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -7.070 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -45.845662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.845662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.845662 (E_RNA) where: Base-Base interactions energy: -7.573 where: short stacking energy: -4.963 Base-Backbone interact. energy: -0.105 local terms energy: -38.167593 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -6.575 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -40.100459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.100459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.100459 (E_RNA) where: Base-Base interactions energy: -10.262 where: short stacking energy: -10.262 Base-Backbone interact. energy: -0.757 local terms energy: -29.081592 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -43.946739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.946739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.946739 (E_RNA) where: Base-Base interactions energy: -9.398 where: short stacking energy: -9.966 Base-Backbone interact. energy: -0.360 local terms energy: -34.188570 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -3.788 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -3.264 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -36.572813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.572813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.572813 (E_RNA) where: Base-Base interactions energy: -7.068 where: short stacking energy: -7.068 Base-Backbone interact. energy: -0.166 local terms energy: -29.338395 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: 2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -38.710879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.710879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.710879 (E_RNA) where: Base-Base interactions energy: -12.464 where: short stacking energy: -11.641 Base-Backbone interact. energy: -0.245 local terms energy: -26.002339 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -58.732702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.732702 (E_RNA) where: Base-Base interactions energy: -16.059 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.013 local terms energy: -42.661022 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -5.191 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -51.379938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.379938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.379938 (E_RNA) where: Base-Base interactions energy: -13.731 where: short stacking energy: -13.731 Base-Backbone interact. energy: -0.219 local terms energy: -37.429790 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -5.941 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -46.729847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.729847 (E_RNA) where: Base-Base interactions energy: -13.310 where: short stacking energy: -13.310 Base-Backbone interact. energy: -0.319 local terms energy: -33.101051 where: bonds (distance) C4'-P energy: -8.306 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -57.294696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.294696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.294696 (E_RNA) where: Base-Base interactions energy: -17.538 where: short stacking energy: -15.309 Base-Backbone interact. energy: -0.000 local terms energy: -39.756584 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -47.060574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.060574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.060574 (E_RNA) where: Base-Base interactions energy: -13.346 where: short stacking energy: -11.843 Base-Backbone interact. energy: -0.101 local terms energy: -33.613804 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -43.525619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.525619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.525619 (E_RNA) where: Base-Base interactions energy: -11.852 where: short stacking energy: -12.052 Base-Backbone interact. energy: -0.103 local terms energy: -31.570195 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -4.627 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -46.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.303323 (E_RNA) where: Base-Base interactions energy: -15.086 where: short stacking energy: -11.925 Base-Backbone interact. energy: -0.138 local terms energy: -31.079748 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -40.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.644690 (E_RNA) where: Base-Base interactions energy: -11.542 where: short stacking energy: -10.072 Base-Backbone interact. energy: -0.187 local terms energy: -28.915738 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -35.313449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.313449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.313449 (E_RNA) where: Base-Base interactions energy: -5.520 where: short stacking energy: -2.702 Base-Backbone interact. energy: -0.777 local terms energy: -29.016711 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -4.644 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -38.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.539070 (E_RNA) where: Base-Base interactions energy: -9.723 where: short stacking energy: -8.229 Base-Backbone interact. energy: -0.194 local terms energy: -28.621522 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -53.646208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.646208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.646208 (E_RNA) where: Base-Base interactions energy: -12.680 where: short stacking energy: -12.680 Base-Backbone interact. energy: -0.041 local terms energy: -40.925269 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -53.604090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.604090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.604090 (E_RNA) where: Base-Base interactions energy: -14.591 where: short stacking energy: -14.591 Base-Backbone interact. energy: -0.000 local terms energy: -39.012874 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -8.610 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -6.115 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -51.075261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.075261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.075261 (E_RNA) where: Base-Base interactions energy: -13.715 where: short stacking energy: -12.875 Base-Backbone interact. energy: -0.092 local terms energy: -37.268188 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -47.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.372830 (E_RNA) where: Base-Base interactions energy: -12.465 where: short stacking energy: -11.869 Base-Backbone interact. energy: -0.102 local terms energy: -34.806329 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: 0.030 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -49.675796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.675796 (E_RNA) where: Base-Base interactions energy: -15.677 where: short stacking energy: -14.693 Base-Backbone interact. energy: -0.203 local terms energy: -33.795175 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -45.370668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.370668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.370668 (E_RNA) where: Base-Base interactions energy: -10.894 where: short stacking energy: -7.821 Base-Backbone interact. energy: -0.871 local terms energy: -33.605306 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -43.223657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.223657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.223657 (E_RNA) where: Base-Base interactions energy: -10.977 where: short stacking energy: -8.728 Base-Backbone interact. energy: 0.338 local terms energy: -32.585117 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -46.378464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.378464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.378464 (E_RNA) where: Base-Base interactions energy: -14.676 where: short stacking energy: -12.240 Base-Backbone interact. energy: -0.429 local terms energy: -31.273264 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -41.924667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.924667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.924667 (E_RNA) where: Base-Base interactions energy: -12.273 where: short stacking energy: -12.273 Base-Backbone interact. energy: -0.045 local terms energy: -29.606889 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -2.852 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -41.197029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.197029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.197029 (E_RNA) where: Base-Base interactions energy: -13.561 where: short stacking energy: -11.372 Base-Backbone interact. energy: -0.046 local terms energy: -27.589406 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -3.970 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: 3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -51.725231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.725231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.725231 (E_RNA) where: Base-Base interactions energy: -14.665 where: short stacking energy: -12.899 Base-Backbone interact. energy: -0.086 local terms energy: -36.974539 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -53.840087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.840087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.840087 (E_RNA) where: Base-Base interactions energy: -17.737 where: short stacking energy: -13.435 Base-Backbone interact. energy: -0.271 local terms energy: -35.832179 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -51.358489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.358489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.358489 (E_RNA) where: Base-Base interactions energy: -10.751 where: short stacking energy: -10.751 Base-Backbone interact. energy: -0.003 local terms energy: -40.604554 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -7.036 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -39.075646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.075646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.075646 (E_RNA) where: Base-Base interactions energy: -5.883 where: short stacking energy: -5.883 Base-Backbone interact. energy: -0.050 local terms energy: -33.142136 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -44.387924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.387924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.387924 (E_RNA) where: Base-Base interactions energy: -11.739 where: short stacking energy: -11.739 Base-Backbone interact. energy: -0.148 local terms energy: -32.501378 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -44.731328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.731328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.731328 (E_RNA) where: Base-Base interactions energy: -11.666 where: short stacking energy: -8.684 Base-Backbone interact. energy: -0.030 local terms energy: -33.034996 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.162 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -38.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.677225 (E_RNA) where: Base-Base interactions energy: -13.722 where: short stacking energy: -7.272 Base-Backbone interact. energy: -0.008 local terms energy: -24.946936 where: bonds (distance) C4'-P energy: -6.786 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.552 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: 2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -42.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.534258 (E_RNA) where: Base-Base interactions energy: -10.022 where: short stacking energy: -10.222 Base-Backbone interact. energy: -0.140 local terms energy: -32.372346 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -41.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.571744 (E_RNA) where: Base-Base interactions energy: -14.210 where: short stacking energy: -9.784 Base-Backbone interact. energy: 0.657 local terms energy: -28.018541 where: bonds (distance) C4'-P energy: -3.958 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -38.998150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.998150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.998150 (E_RNA) where: Base-Base interactions energy: -4.412 where: short stacking energy: -4.412 Base-Backbone interact. energy: -0.155 local terms energy: -34.431060 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -7.603 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -51.724393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.724393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.724393 (E_RNA) where: Base-Base interactions energy: -15.642 where: short stacking energy: -15.503 Base-Backbone interact. energy: -0.190 local terms energy: -35.892292 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -51.255973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.255973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.255973 (E_RNA) where: Base-Base interactions energy: -9.912 where: short stacking energy: -9.912 Base-Backbone interact. energy: -0.000 local terms energy: -41.343164 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -7.070 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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -48.892504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.892504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.892504 (E_RNA) where: Base-Base interactions energy: -14.020 where: short stacking energy: -10.497 Base-Backbone interact. energy: -0.009 local terms energy: -34.863252 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -53.581235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.581235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.581235 (E_RNA) where: Base-Base interactions energy: -17.384 where: short stacking energy: -16.088 Base-Backbone interact. energy: -0.026 local terms energy: -36.171517 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -7.644 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -3.328 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: 16 Temperature: 1.100000 Total energy: -52.442102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.442102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.442102 (E_RNA) where: Base-Base interactions energy: -15.383 where: short stacking energy: -15.383 Base-Backbone interact. energy: -0.098 local terms energy: -36.961714 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -47.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.618561 (E_RNA) where: Base-Base interactions energy: -15.439 where: short stacking energy: -10.050 Base-Backbone interact. energy: -0.112 local terms energy: -32.067937 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -39.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.983336 (E_RNA) where: Base-Base interactions energy: -5.981 where: short stacking energy: -5.981 Base-Backbone interact. energy: -0.077 local terms energy: -33.925731 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: 1.757 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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -46.031874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.031874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.031874 (E_RNA) where: Base-Base interactions energy: -11.827 where: short stacking energy: -10.123 Base-Backbone interact. energy: -0.036 local terms energy: -34.168656 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -7.420 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -39.830602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.830602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.830602 (E_RNA) where: Base-Base interactions energy: -6.472 where: short stacking energy: -4.031 Base-Backbone interact. energy: -0.009 local terms energy: -33.349357 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -8.827 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -36.417819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.417819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.417819 (E_RNA) where: Base-Base interactions energy: -4.241 where: short stacking energy: -4.241 Base-Backbone interact. energy: -0.161 local terms energy: -32.015335 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -52.950174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.950174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.950174 (E_RNA) where: Base-Base interactions energy: -12.371 where: short stacking energy: -12.371 Base-Backbone interact. energy: -0.169 local terms energy: -40.410761 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -7.344 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -48.238717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.238717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.238717 (E_RNA) where: Base-Base interactions energy: -14.640 where: short stacking energy: -13.072 Base-Backbone interact. energy: 0.181 local terms energy: -33.779084 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -5.818 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -51.454359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.454359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.454359 (E_RNA) where: Base-Base interactions energy: -16.555 where: short stacking energy: -16.555 Base-Backbone interact. energy: -0.044 local terms energy: -34.855698 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -7.047 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -48.056504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.056504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.056504 (E_RNA) where: Base-Base interactions energy: -14.229 where: short stacking energy: -14.229 Base-Backbone interact. energy: -0.079 local terms energy: -33.748552 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -44.477475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.477475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.477475 (E_RNA) where: Base-Base interactions energy: -4.786 where: short stacking energy: -4.786 Base-Backbone interact. energy: -0.040 local terms energy: -39.651429 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -7.441 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -44.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.005062 (E_RNA) where: Base-Base interactions energy: -12.586 where: short stacking energy: -10.843 Base-Backbone interact. energy: -0.177 local terms energy: -31.241477 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: 0.966 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -48.328185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.328185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.328185 (E_RNA) where: Base-Base interactions energy: -9.844 where: short stacking energy: -9.844 Base-Backbone interact. energy: -0.875 local terms energy: -37.609064 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -38.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.460970 (E_RNA) where: Base-Base interactions energy: -7.599 where: short stacking energy: -7.223 Base-Backbone interact. energy: -0.092 local terms energy: -30.770641 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -41.841145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.841145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.841145 (E_RNA) where: Base-Base interactions energy: -6.799 where: short stacking energy: -7.370 Base-Backbone interact. energy: -0.125 local terms energy: -34.916388 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -0.323 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -40.695895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.695895 (E_RNA) where: Base-Base interactions energy: -8.047 where: short stacking energy: -7.038 Base-Backbone interact. energy: -0.022 local terms energy: -32.627100 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -5.116 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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -63.880892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.880892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.880892 (E_RNA) where: Base-Base interactions energy: -20.611 where: short stacking energy: -13.366 Base-Backbone interact. energy: -1.419 local terms energy: -41.850264 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -58.618556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.618556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.618556 (E_RNA) where: Base-Base interactions energy: -23.026 where: short stacking energy: -17.503 Base-Backbone interact. energy: 0.933 local terms energy: -36.525567 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -50.291101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.291101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.291101 (E_RNA) where: Base-Base interactions energy: -14.940 where: short stacking energy: -14.940 Base-Backbone interact. energy: -0.010 local terms energy: -35.341114 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -44.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.325485 (E_RNA) where: Base-Base interactions energy: -11.714 where: short stacking energy: -9.916 Base-Backbone interact. energy: -0.407 local terms energy: -32.204539 where: bonds (distance) C4'-P energy: -4.457 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -42.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.267052 (E_RNA) where: Base-Base interactions energy: -13.801 where: short stacking energy: -12.062 Base-Backbone interact. energy: -0.576 local terms energy: -27.889990 where: bonds (distance) C4'-P energy: -5.623 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -3.913 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -42.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.976797 (E_RNA) where: Base-Base interactions energy: -6.693 where: short stacking energy: -6.693 Base-Backbone interact. energy: -0.121 local terms energy: -36.162342 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.143 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -42.918117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.918117 (E_RNA) where: Base-Base interactions energy: -11.775 where: short stacking energy: -11.775 Base-Backbone interact. energy: 1.457 local terms energy: -32.600127 where: bonds (distance) C4'-P energy: -6.220 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -0.503 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -39.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.810982 (E_RNA) where: Base-Base interactions energy: -14.903 where: short stacking energy: -8.999 Base-Backbone interact. energy: -0.147 local terms energy: -24.760223 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -39.483532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.483532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.483532 (E_RNA) where: Base-Base interactions energy: -8.850 where: short stacking energy: -8.360 Base-Backbone interact. energy: -0.588 local terms energy: -30.045563 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -37.752411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.752411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.752411 (E_RNA) where: Base-Base interactions energy: -5.834 where: short stacking energy: -3.982 Base-Backbone interact. energy: -0.179 local terms energy: -31.739031 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -8.917 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -57.738556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.738556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.738556 (E_RNA) where: Base-Base interactions energy: -24.129 where: short stacking energy: -13.905 Base-Backbone interact. energy: 0.367 local terms energy: -33.976445 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -50.832154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.832154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.832154 (E_RNA) where: Base-Base interactions energy: -12.870 where: short stacking energy: -12.870 Base-Backbone interact. energy: -0.103 local terms energy: -37.859365 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -51.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.544351 (E_RNA) where: Base-Base interactions energy: -20.214 where: short stacking energy: -7.666 Base-Backbone interact. energy: -1.654 local terms energy: -29.676671 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: 1.142 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -47.875692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.875692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.875692 (E_RNA) where: Base-Base interactions energy: -9.396 where: short stacking energy: -9.396 Base-Backbone interact. energy: 0.089 local terms energy: -38.569464 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -44.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.556612 (E_RNA) where: Base-Base interactions energy: -12.935 where: short stacking energy: -10.140 Base-Backbone interact. energy: -0.009 local terms energy: -31.612310 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: 1.400 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: 19 Temperature: 1.150000 Total energy: -43.717605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.717605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.717605 (E_RNA) where: Base-Base interactions energy: -11.767 where: short stacking energy: -11.767 Base-Backbone interact. energy: -0.137 local terms energy: -31.812836 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -40.827618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.827618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.827618 (E_RNA) where: Base-Base interactions energy: -9.677 where: short stacking energy: -7.563 Base-Backbone interact. energy: -0.105 local terms energy: -31.046287 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -40.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.754226 (E_RNA) where: Base-Base interactions energy: -7.522 where: short stacking energy: -7.522 Base-Backbone interact. energy: -0.025 local terms energy: -33.207386 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -8.029 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -36.381636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.381636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.381636 (E_RNA) where: Base-Base interactions energy: -5.211 where: short stacking energy: -5.211 Base-Backbone interact. energy: -0.147 local terms energy: -31.023078 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -2.249 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -38.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.074406 (E_RNA) where: Base-Base interactions energy: -10.821 where: short stacking energy: -10.821 Base-Backbone interact. energy: -0.055 local terms energy: -27.199139 where: bonds (distance) C4'-P energy: -6.401 bonds (distance) P-C4' energy: -5.256 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -7.315 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -53.026118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.026118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.026118 (E_RNA) where: Base-Base interactions energy: -15.708 where: short stacking energy: -12.339 Base-Backbone interact. energy: -0.151 local terms energy: -37.166842 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -50.841372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.841372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.841372 (E_RNA) where: Base-Base interactions energy: -11.566 where: short stacking energy: -11.154 Base-Backbone interact. energy: -0.017 local terms energy: -39.257644 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -55.203101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.203101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.203101 (E_RNA) where: Base-Base interactions energy: -16.255 where: short stacking energy: -14.381 Base-Backbone interact. energy: -0.648 local terms energy: -38.300538 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -47.306315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.306315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.306315 (E_RNA) where: Base-Base interactions energy: -12.112 where: short stacking energy: -12.112 Base-Backbone interact. energy: -1.054 local terms energy: -34.140317 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -46.596144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.596144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.596144 (E_RNA) where: Base-Base interactions energy: -8.346 where: short stacking energy: -7.345 Base-Backbone interact. energy: -0.303 local terms energy: -37.947763 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -4.523 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -44.726804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.726804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.726804 (E_RNA) where: Base-Base interactions energy: -8.769 where: short stacking energy: -4.048 Base-Backbone interact. energy: -0.271 local terms energy: -35.687413 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: 0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -45.643670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.643670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.643670 (E_RNA) where: Base-Base interactions energy: -11.745 where: short stacking energy: -11.745 Base-Backbone interact. energy: -0.019 local terms energy: -33.879692 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -40.218395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.218395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.218395 (E_RNA) where: Base-Base interactions energy: -7.898 where: short stacking energy: -7.898 Base-Backbone interact. energy: -0.003 local terms energy: -32.318272 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -47.092964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.092964 (E_RNA) where: Base-Base interactions energy: -10.335 where: short stacking energy: -10.335 Base-Backbone interact. energy: -0.001 local terms energy: -36.757326 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -5.240 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -38.546535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.546535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.546535 (E_RNA) where: Base-Base interactions energy: -8.924 where: short stacking energy: -7.267 Base-Backbone interact. energy: -0.041 local terms energy: -29.581557 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -2.743 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -54.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.600711 (E_RNA) where: Base-Base interactions energy: -15.511 where: short stacking energy: -15.511 Base-Backbone interact. energy: -0.001 local terms energy: -39.088370 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -7.325 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -55.577262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.577262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.577262 (E_RNA) where: Base-Base interactions energy: -17.540 where: short stacking energy: -15.109 Base-Backbone interact. energy: -0.043 local terms energy: -37.994068 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -47.322544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.322544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.322544 (E_RNA) where: Base-Base interactions energy: -8.937 where: short stacking energy: -8.937 Base-Backbone interact. energy: -0.008 local terms energy: -38.378037 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -44.503717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.503717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.503717 (E_RNA) where: Base-Base interactions energy: -16.068 where: short stacking energy: -10.630 Base-Backbone interact. energy: 0.570 local terms energy: -29.005614 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -5.498 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -45.000457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.000457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.000457 (E_RNA) where: Base-Base interactions energy: -13.165 where: short stacking energy: -8.018 Base-Backbone interact. energy: -0.174 local terms energy: -31.660955 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -45.175844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.175844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.175844 (E_RNA) where: Base-Base interactions energy: -14.399 where: short stacking energy: -8.217 Base-Backbone interact. energy: -0.152 local terms energy: -30.624963 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -42.195137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.195137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.195137 (E_RNA) where: Base-Base interactions energy: -12.089 where: short stacking energy: -10.517 Base-Backbone interact. energy: -0.148 local terms energy: -29.957664 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -43.237149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.237149 (E_RNA) where: Base-Base interactions energy: -13.295 where: short stacking energy: -9.922 Base-Backbone interact. energy: -0.041 local terms energy: -29.900879 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -0.237 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: 21 Temperature: 1.300000 Total energy: -38.006704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.006704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.006704 (E_RNA) where: Base-Base interactions energy: -12.531 where: short stacking energy: -12.457 Base-Backbone interact. energy: -0.218 local terms energy: -25.257436 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: 0.644 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -39.139528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.139528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.139528 (E_RNA) where: Base-Base interactions energy: -8.179 where: short stacking energy: -8.179 Base-Backbone interact. energy: -0.385 local terms energy: -30.574858 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -54.244061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.244061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.244061 (E_RNA) where: Base-Base interactions energy: -15.568 where: short stacking energy: -15.568 Base-Backbone interact. energy: -0.089 local terms energy: -38.586713 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -5.472 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -54.140887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.140887 (E_RNA) where: Base-Base interactions energy: -18.596 where: short stacking energy: -11.265 Base-Backbone interact. energy: -0.139 local terms energy: -35.405875 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -7.647 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -47.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.694675 (E_RNA) where: Base-Base interactions energy: -8.945 where: short stacking energy: -8.945 Base-Backbone interact. energy: -0.170 local terms energy: -38.579616 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -47.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.428957 (E_RNA) where: Base-Base interactions energy: -13.144 where: short stacking energy: -13.144 Base-Backbone interact. energy: -0.081 local terms energy: -34.203558 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -0.496 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -44.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.069929 (E_RNA) where: Base-Base interactions energy: -13.095 where: short stacking energy: -10.051 Base-Backbone interact. energy: -0.104 local terms energy: -30.870913 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -44.924364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.924364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.924364 (E_RNA) where: Base-Base interactions energy: -8.828 where: short stacking energy: -8.828 Base-Backbone interact. energy: -0.009 local terms energy: -36.087735 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -42.405331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.405331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.405331 (E_RNA) where: Base-Base interactions energy: -11.196 where: short stacking energy: -9.408 Base-Backbone interact. energy: -0.107 local terms energy: -31.102544 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -42.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.979131 (E_RNA) where: Base-Base interactions energy: -9.613 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.719 local terms energy: -32.647996 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -4.767 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: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -47.798962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.798962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.798962 (E_RNA) where: Base-Base interactions energy: -13.704 where: short stacking energy: -12.020 Base-Backbone interact. energy: 0.222 local terms energy: -34.316508 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -40.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.225537 (E_RNA) where: Base-Base interactions energy: -7.270 where: short stacking energy: -5.558 Base-Backbone interact. energy: -0.151 local terms energy: -32.804565 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -4.628 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -51.560145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.560145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.560145 (E_RNA) where: Base-Base interactions energy: -13.337 where: short stacking energy: -13.337 Base-Backbone interact. energy: -0.023 local terms energy: -38.199797 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -52.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.648633 (E_RNA) where: Base-Base interactions energy: -16.493 where: short stacking energy: -16.318 Base-Backbone interact. energy: -0.034 local terms energy: -36.121682 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -49.140463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.140463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.140463 (E_RNA) where: Base-Base interactions energy: -12.518 where: short stacking energy: -12.518 Base-Backbone interact. energy: -0.107 local terms energy: -36.515859 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -1.745 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: 23 Temperature: 1.050000 Total energy: -45.901702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.901702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.901702 (E_RNA) where: Base-Base interactions energy: -10.140 where: short stacking energy: -10.140 Base-Backbone interact. energy: -0.517 local terms energy: -35.245204 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -1.732 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -45.265670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.265670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.265670 (E_RNA) where: Base-Base interactions energy: -10.088 where: short stacking energy: -10.088 Base-Backbone interact. energy: -0.001 local terms energy: -35.177033 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -44.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.005916 (E_RNA) where: Base-Base interactions energy: -15.434 where: short stacking energy: -11.781 Base-Backbone interact. energy: -0.055 local terms energy: -28.516842 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -45.887710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.887710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.887710 (E_RNA) where: Base-Base interactions energy: -14.574 where: short stacking energy: -9.983 Base-Backbone interact. energy: -0.018 local terms energy: -31.295285 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.362 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -37.958186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.958186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.958186 (E_RNA) where: Base-Base interactions energy: -6.028 where: short stacking energy: -6.028 Base-Backbone interact. energy: -0.112 local terms energy: -31.818210 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -36.620542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.620542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.620542 (E_RNA) where: Base-Base interactions energy: -7.206 where: short stacking energy: -4.051 Base-Backbone interact. energy: -0.115 local terms energy: -29.300302 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -36.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.872804 (E_RNA) where: Base-Base interactions energy: -7.427 where: short stacking energy: -4.376 Base-Backbone interact. energy: -0.315 local terms energy: -29.130603 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -4.256 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -48.901474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.901474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.901474 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -9.581 Base-Backbone interact. energy: -0.045 local terms energy: -38.213059 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -55.933670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.933670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.933670 (E_RNA) where: Base-Base interactions energy: -19.959 where: short stacking energy: -14.754 Base-Backbone interact. energy: -0.100 local terms energy: -35.875335 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -47.131059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.131059 (E_RNA) where: Base-Base interactions energy: -14.445 where: short stacking energy: -11.628 Base-Backbone interact. energy: 0.322 local terms energy: -33.008061 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -2.433 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -47.271372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.271372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.271372 (E_RNA) where: Base-Base interactions energy: -6.593 where: short stacking energy: -6.593 Base-Backbone interact. energy: -0.064 local terms energy: -40.614022 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -46.021044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.021044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.021044 (E_RNA) where: Base-Base interactions energy: -9.363 where: short stacking energy: -8.771 Base-Backbone interact. energy: -0.325 local terms energy: -36.333302 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -45.773347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.773347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.773347 (E_RNA) where: Base-Base interactions energy: -10.729 where: short stacking energy: -9.265 Base-Backbone interact. energy: -0.015 local terms energy: -35.028706 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -6.145 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -43.708432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.708432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.708432 (E_RNA) where: Base-Base interactions energy: -9.889 where: short stacking energy: -8.620 Base-Backbone interact. energy: -0.003 local terms energy: -33.816662 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -43.205370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.205370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.205370 (E_RNA) where: Base-Base interactions energy: -8.183 where: short stacking energy: -8.183 Base-Backbone interact. energy: -0.000 local terms energy: -35.022759 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -38.016901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.016901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.016901 (E_RNA) where: Base-Base interactions energy: -7.584 where: short stacking energy: -7.251 Base-Backbone interact. energy: -0.863 local terms energy: -29.569560 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -40.520928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.520928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.520928 (E_RNA) where: Base-Base interactions energy: -8.525 where: short stacking energy: -8.525 Base-Backbone interact. energy: -0.013 local terms energy: -31.983020 where: bonds (distance) C4'-P energy: -5.500 bonds (distance) P-C4' energy: -8.188 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -51.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.836982 (E_RNA) where: Base-Base interactions energy: -10.108 where: short stacking energy: -9.474 Base-Backbone interact. energy: -0.880 local terms energy: -40.849422 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -7.028 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -50.930103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.930103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.930103 (E_RNA) where: Base-Base interactions energy: -14.677 where: short stacking energy: -11.902 Base-Backbone interact. energy: -1.503 local terms energy: -34.750285 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -47.955971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.955971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.955971 (E_RNA) where: Base-Base interactions energy: -10.337 where: short stacking energy: -10.337 Base-Backbone interact. energy: -0.001 local terms energy: -37.618068 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -48.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.262625 (E_RNA) where: Base-Base interactions energy: -12.851 where: short stacking energy: -12.851 Base-Backbone interact. energy: -0.041 local terms energy: -35.369957 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -42.203669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.203669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.203669 (E_RNA) where: Base-Base interactions energy: -8.626 where: short stacking energy: -8.626 Base-Backbone interact. energy: -0.051 local terms energy: -33.526865 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -41.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.667768 (E_RNA) where: Base-Base interactions energy: -7.999 where: short stacking energy: -7.999 Base-Backbone interact. energy: -0.007 local terms energy: -33.662085 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -47.415073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.415073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.415073 (E_RNA) where: Base-Base interactions energy: -10.206 where: short stacking energy: -12.806 Base-Backbone interact. energy: -0.007 local terms energy: -37.202494 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -43.593675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.593675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.593675 (E_RNA) where: Base-Base interactions energy: -8.302 where: short stacking energy: -7.138 Base-Backbone interact. energy: 0.885 local terms energy: -36.177202 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -38.659500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.659500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.659500 (E_RNA) where: Base-Base interactions energy: -11.113 where: short stacking energy: -6.970 Base-Backbone interact. energy: -0.087 local terms energy: -27.459382 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -39.471979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.471979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.471979 (E_RNA) where: Base-Base interactions energy: -6.889 where: short stacking energy: -6.889 Base-Backbone interact. energy: -0.111 local terms energy: -32.471664 where: bonds (distance) C4'-P energy: -5.979 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -56.761544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.761544 (E_RNA) where: Base-Base interactions energy: -16.621 where: short stacking energy: -14.341 Base-Backbone interact. energy: -0.024 local terms energy: -40.116417 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -44.279302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.279302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.279302 (E_RNA) where: Base-Base interactions energy: -8.445 where: short stacking energy: -8.445 Base-Backbone interact. energy: -0.181 local terms energy: -35.653623 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -2.884 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -53.500522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.500522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.500522 (E_RNA) where: Base-Base interactions energy: -17.207 where: short stacking energy: -11.733 Base-Backbone interact. energy: -1.135 local terms energy: -35.157993 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -51.465715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.465715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.465715 (E_RNA) where: Base-Base interactions energy: -13.351 where: short stacking energy: -11.333 Base-Backbone interact. energy: -0.020 local terms energy: -38.094938 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -6.625 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -51.491599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.491599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.491599 (E_RNA) where: Base-Base interactions energy: -16.112 where: short stacking energy: -16.112 Base-Backbone interact. energy: -0.000 local terms energy: -35.379949 where: bonds (distance) C4'-P energy: -5.829 bonds (distance) P-C4' energy: -8.717 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -5.166 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -45.518268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.518268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.518268 (E_RNA) where: Base-Base interactions energy: -7.847 where: short stacking energy: -7.847 Base-Backbone interact. energy: -0.274 local terms energy: -37.397331 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -38.892445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.892445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.892445 (E_RNA) where: Base-Base interactions energy: -3.678 where: short stacking energy: -3.678 Base-Backbone interact. energy: -0.112 local terms energy: -35.101486 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: 1.644 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -44.377435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.377435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.377435 (E_RNA) where: Base-Base interactions energy: -14.940 where: short stacking energy: -8.134 Base-Backbone interact. energy: -0.180 local terms energy: -29.258061 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: 3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -43.176544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.176544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.176544 (E_RNA) where: Base-Base interactions energy: -10.193 where: short stacking energy: -10.193 Base-Backbone interact. energy: -0.017 local terms energy: -32.966784 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -1.197 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -44.925689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.925689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.925689 (E_RNA) where: Base-Base interactions energy: -13.902 where: short stacking energy: -10.741 Base-Backbone interact. energy: -0.001 local terms energy: -31.023113 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -56.754102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.754102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.754102 (E_RNA) where: Base-Base interactions energy: -16.945 where: short stacking energy: -16.945 Base-Backbone interact. energy: -0.081 local terms energy: -39.727543 where: bonds (distance) C4'-P energy: -7.643 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -52.797873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.797873 (E_RNA) where: Base-Base interactions energy: -20.410 where: short stacking energy: -14.839 Base-Backbone interact. energy: 0.247 local terms energy: -32.635653 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -6.865 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -47.976975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.976975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.976975 (E_RNA) where: Base-Base interactions energy: -15.545 where: short stacking energy: -8.576 Base-Backbone interact. energy: 0.042 local terms energy: -32.474634 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -3.955 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -45.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.694662 (E_RNA) where: Base-Base interactions energy: -9.249 where: short stacking energy: -9.249 Base-Backbone interact. energy: -0.011 local terms energy: -36.434438 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -44.986603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.986603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.986603 (E_RNA) where: Base-Base interactions energy: -13.879 where: short stacking energy: -3.856 Base-Backbone interact. energy: 0.417 local terms energy: -31.524782 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -44.066936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.066936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.066936 (E_RNA) where: Base-Base interactions energy: -13.533 where: short stacking energy: -8.295 Base-Backbone interact. energy: -0.071 local terms energy: -30.462802 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -44.203842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.203842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.203842 (E_RNA) where: Base-Base interactions energy: -8.231 where: short stacking energy: -7.689 Base-Backbone interact. energy: -0.270 local terms energy: -35.702655 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -4.585 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -42.812703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.812703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.812703 (E_RNA) where: Base-Base interactions energy: -11.946 where: short stacking energy: -11.946 Base-Backbone interact. energy: -0.082 local terms energy: -30.785059 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -5.799 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -41.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.709154 (E_RNA) where: Base-Base interactions energy: -12.410 where: short stacking energy: -9.634 Base-Backbone interact. energy: -0.151 local terms energy: -29.147957 where: bonds (distance) C4'-P energy: -5.073 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.030 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -42.226472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.226472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.226472 (E_RNA) where: Base-Base interactions energy: -8.686 where: short stacking energy: -7.930 Base-Backbone interact. energy: -0.078 local terms energy: -33.462182 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -51.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.387573 (E_RNA) where: Base-Base interactions energy: -13.396 where: short stacking energy: -13.396 Base-Backbone interact. energy: -0.185 local terms energy: -37.806882 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -53.488602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.488602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.488602 (E_RNA) where: Base-Base interactions energy: -18.542 where: short stacking energy: -9.979 Base-Backbone interact. energy: -0.010 local terms energy: -34.936393 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -8.063 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -49.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.960401 (E_RNA) where: Base-Base interactions energy: -14.496 where: short stacking energy: -10.251 Base-Backbone interact. energy: -0.039 local terms energy: -35.425923 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -47.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.174639 (E_RNA) where: Base-Base interactions energy: -14.438 where: short stacking energy: -14.438 Base-Backbone interact. energy: -0.044 local terms energy: -32.692008 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -3.674 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -50.966078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.966078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.966078 (E_RNA) where: Base-Base interactions energy: -14.119 where: short stacking energy: -7.965 Base-Backbone interact. energy: -0.013 local terms energy: -36.833982 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -42.769881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.769881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.769881 (E_RNA) where: Base-Base interactions energy: -13.144 where: short stacking energy: -10.532 Base-Backbone interact. energy: -0.005 local terms energy: -29.620448 where: bonds (distance) C4'-P energy: -5.144 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -48.029875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.029875 (E_RNA) where: Base-Base interactions energy: -11.778 where: short stacking energy: -7.595 Base-Backbone interact. energy: -0.131 local terms energy: -36.121145 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -41.346216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.346216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.346216 (E_RNA) where: Base-Base interactions energy: -6.951 where: short stacking energy: -6.951 Base-Backbone interact. energy: -0.001 local terms energy: -34.394081 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -40.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.931756 (E_RNA) where: Base-Base interactions energy: -11.632 where: short stacking energy: -11.632 Base-Backbone interact. energy: -0.016 local terms energy: -29.283509 where: bonds (distance) C4'-P energy: -5.533 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -46.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.267392 (E_RNA) where: Base-Base interactions energy: -10.222 where: short stacking energy: -9.407 Base-Backbone interact. energy: -0.844 local terms energy: -35.202120 where: bonds (distance) C4'-P energy: -7.610 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -1.950 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -49.032689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.032689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.032689 (E_RNA) where: Base-Base interactions energy: -16.176 where: short stacking energy: -16.176 Base-Backbone interact. energy: -0.107 local terms energy: -32.749242 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -4.600 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -54.888942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.888942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.888942 (E_RNA) where: Base-Base interactions energy: -16.531 where: short stacking energy: -16.531 Base-Backbone interact. energy: -0.033 local terms energy: -38.324438 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -52.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.514084 (E_RNA) where: Base-Base interactions energy: -14.952 where: short stacking energy: -11.430 Base-Backbone interact. energy: -0.287 local terms energy: -37.275734 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -47.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.053136 (E_RNA) where: Base-Base interactions energy: -14.708 where: short stacking energy: -14.708 Base-Backbone interact. energy: -0.011 local terms energy: -32.334201 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -43.327855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.327855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.327855 (E_RNA) where: Base-Base interactions energy: -6.531 where: short stacking energy: -6.531 Base-Backbone interact. energy: -1.790 local terms energy: -35.006878 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -1.083 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -48.584280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.584280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.584280 (E_RNA) where: Base-Base interactions energy: -8.797 where: short stacking energy: -8.797 Base-Backbone interact. energy: -0.171 local terms energy: -39.617042 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -3.952 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: 29 Temperature: 1.200000 Total energy: -41.766155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.766155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.766155 (E_RNA) where: Base-Base interactions energy: -13.540 where: short stacking energy: -11.447 Base-Backbone interact. energy: -0.026 local terms energy: -28.200373 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -6.126 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -41.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.972516 (E_RNA) where: Base-Base interactions energy: -11.396 where: short stacking energy: -8.542 Base-Backbone interact. energy: -0.105 local terms energy: -30.472052 where: bonds (distance) C4'-P energy: -6.824 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -42.033767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.033767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.033767 (E_RNA) where: Base-Base interactions energy: -11.312 where: short stacking energy: -11.312 Base-Backbone interact. energy: -0.284 local terms energy: -30.437765 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -4.991 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -1.279 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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -39.037273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.037273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.037273 (E_RNA) where: Base-Base interactions energy: -9.229 where: short stacking energy: -9.222 Base-Backbone interact. energy: -0.017 local terms energy: -29.791312 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -8.231 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: 0.519 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -55.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.410884 (E_RNA) where: Base-Base interactions energy: -17.430 where: short stacking energy: -14.420 Base-Backbone interact. energy: -0.198 local terms energy: -37.783604 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -50.596717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.596717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.596717 (E_RNA) where: Base-Base interactions energy: -9.091 where: short stacking energy: -9.091 Base-Backbone interact. energy: -0.011 local terms energy: -41.495358 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -52.371811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.371811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.371811 (E_RNA) where: Base-Base interactions energy: -19.552 where: short stacking energy: -15.547 Base-Backbone interact. energy: -0.137 local terms energy: -32.683171 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -50.821202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.821202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.821202 (E_RNA) where: Base-Base interactions energy: -15.910 where: short stacking energy: -15.910 Base-Backbone interact. energy: -0.051 local terms energy: -34.860049 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -42.013643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.013643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.013643 (E_RNA) where: Base-Base interactions energy: -12.280 where: short stacking energy: -10.168 Base-Backbone interact. energy: -0.097 local terms energy: -29.636118 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -2.325 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -46.151984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.151984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.151984 (E_RNA) where: Base-Base interactions energy: -11.157 where: short stacking energy: -11.157 Base-Backbone interact. energy: -0.005 local terms energy: -34.989299 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -3.727 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -42.110357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.110357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.110357 (E_RNA) where: Base-Base interactions energy: -10.262 where: short stacking energy: -5.002 Base-Backbone interact. energy: -0.101 local terms energy: -31.746738 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -5.109 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -38.711096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.711096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.711096 (E_RNA) where: Base-Base interactions energy: -8.548 where: short stacking energy: -5.259 Base-Backbone interact. energy: -0.087 local terms energy: -30.076819 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -6.939 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -42.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.676743 (E_RNA) where: Base-Base interactions energy: -10.075 where: short stacking energy: -8.907 Base-Backbone interact. energy: -0.139 local terms energy: -32.462792 where: bonds (distance) C4'-P energy: -6.517 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -37.403889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.403889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.403889 (E_RNA) where: Base-Base interactions energy: -7.710 where: short stacking energy: -7.684 Base-Backbone interact. energy: -0.051 local terms energy: -29.642482 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -57.994473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.994473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.994473 (E_RNA) where: Base-Base interactions energy: -18.534 where: short stacking energy: -12.553 Base-Backbone interact. energy: -0.053 local terms energy: -39.407754 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -51.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.804730 (E_RNA) where: Base-Base interactions energy: -15.865 where: short stacking energy: -15.865 Base-Backbone interact. energy: -0.431 local terms energy: -35.508824 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.306 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -7.339 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -52.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.439664 (E_RNA) where: Base-Base interactions energy: -16.342 where: short stacking energy: -10.332 Base-Backbone interact. energy: -0.091 local terms energy: -36.007274 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -44.801359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.801359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.801359 (E_RNA) where: Base-Base interactions energy: -15.397 where: short stacking energy: -9.585 Base-Backbone interact. energy: -0.075 local terms energy: -29.329216 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -43.229563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.229563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.229563 (E_RNA) where: Base-Base interactions energy: -12.661 where: short stacking energy: -11.313 Base-Backbone interact. energy: -0.006 local terms energy: -30.563141 where: bonds (distance) C4'-P energy: -5.496 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -47.083550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.083550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.083550 (E_RNA) where: Base-Base interactions energy: -12.978 where: short stacking energy: -12.529 Base-Backbone interact. energy: -0.756 local terms energy: -33.349520 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -41.379736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.379736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.379736 (E_RNA) where: Base-Base interactions energy: -10.970 where: short stacking energy: -10.970 Base-Backbone interact. energy: -0.206 local terms energy: -30.204214 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: 1.785 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -37.499952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.499952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.499952 (E_RNA) where: Base-Base interactions energy: -10.666 where: short stacking energy: -8.602 Base-Backbone interact. energy: -0.153 local terms energy: -26.681224 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -38.373225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.373225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.373225 (E_RNA) where: Base-Base interactions energy: -5.702 where: short stacking energy: -5.702 Base-Backbone interact. energy: -0.045 local terms energy: -32.625722 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -0.844 tors. eta vs tors. theta energy: -3.252 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -40.693072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.693072 (E_RNA) where: Base-Base interactions energy: -10.327 where: short stacking energy: -4.747 Base-Backbone interact. energy: -0.015 local terms energy: -30.351710 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -48.256760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.256760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.256760 (E_RNA) where: Base-Base interactions energy: -14.439 where: short stacking energy: -11.830 Base-Backbone interact. energy: -0.715 local terms energy: -33.103043 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -56.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.158174 (E_RNA) where: Base-Base interactions energy: -20.095 where: short stacking energy: -16.752 Base-Backbone interact. energy: -0.463 local terms energy: -35.600298 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -51.546684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.546684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.546684 (E_RNA) where: Base-Base interactions energy: -16.963 where: short stacking energy: -13.494 Base-Backbone interact. energy: -0.028 local terms energy: -34.555792 where: bonds (distance) C4'-P energy: -6.293 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -6.631 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -45.148812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.148812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.148812 (E_RNA) where: Base-Base interactions energy: -8.426 where: short stacking energy: -6.341 Base-Backbone interact. energy: -0.086 local terms energy: -36.636979 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -45.705665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.705665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.705665 (E_RNA) where: Base-Base interactions energy: -12.541 where: short stacking energy: -12.541 Base-Backbone interact. energy: -0.003 local terms energy: -33.161690 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -45.362383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.362383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.362383 (E_RNA) where: Base-Base interactions energy: -11.635 where: short stacking energy: -11.635 Base-Backbone interact. energy: -0.006 local terms energy: -33.721133 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.485 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -42.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.820412 (E_RNA) where: Base-Base interactions energy: -7.725 where: short stacking energy: -8.769 Base-Backbone interact. energy: 1.164 local terms energy: -36.259843 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -39.483077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.483077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.483077 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.062 local terms energy: -32.080221 where: bonds (distance) C4'-P energy: -6.198 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -2.425 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -44.338467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.338467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.338467 (E_RNA) where: Base-Base interactions energy: -11.695 where: short stacking energy: -5.615 Base-Backbone interact. energy: -0.002 local terms energy: -32.641145 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -39.388852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.388852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.388852 (E_RNA) where: Base-Base interactions energy: -11.114 where: short stacking energy: -11.314 Base-Backbone interact. energy: -0.007 local terms energy: -28.267235 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -56.780561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.780561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.780561 (E_RNA) where: Base-Base interactions energy: -12.833 where: short stacking energy: -12.833 Base-Backbone interact. energy: -0.027 local terms energy: -43.920418 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -59.352569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.352569 (E_RNA) where: Base-Base interactions energy: -20.516 where: short stacking energy: -17.381 Base-Backbone interact. energy: -0.464 local terms energy: -38.373204 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -48.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.408543 (E_RNA) where: Base-Base interactions energy: -15.228 where: short stacking energy: -15.228 Base-Backbone interact. energy: -0.667 local terms energy: -32.513418 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -3.110 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -45.659165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.659165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.659165 (E_RNA) where: Base-Base interactions energy: -16.873 where: short stacking energy: -6.918 Base-Backbone interact. energy: -0.035 local terms energy: -28.751362 where: bonds (distance) C4'-P energy: -5.569 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -6.716 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -40.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.937943 (E_RNA) where: Base-Base interactions energy: -8.345 where: short stacking energy: -8.551 Base-Backbone interact. energy: -0.227 local terms energy: -32.365499 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -43.171034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.171034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.171034 (E_RNA) where: Base-Base interactions energy: -13.085 where: short stacking energy: -12.389 Base-Backbone interact. energy: -0.981 local terms energy: -29.104932 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -4.889 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: 0.859 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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -42.828737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.828737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.828737 (E_RNA) where: Base-Base interactions energy: -8.581 where: short stacking energy: -8.581 Base-Backbone interact. energy: -0.100 local terms energy: -34.147539 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -40.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.333635 (E_RNA) where: Base-Base interactions energy: -8.171 where: short stacking energy: -6.922 Base-Backbone interact. energy: 0.020 local terms energy: -32.183002 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: 1.002 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -41.756077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.756077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.756077 (E_RNA) where: Base-Base interactions energy: -12.230 where: short stacking energy: -10.925 Base-Backbone interact. energy: -0.357 local terms energy: -29.169476 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -6.467 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -37.561563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.561563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.561563 (E_RNA) where: Base-Base interactions energy: -12.185 where: short stacking energy: -12.185 Base-Backbone interact. energy: -0.438 local terms energy: -24.938721 where: bonds (distance) C4'-P energy: -3.483 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -57.481585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.481585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.481585 (E_RNA) where: Base-Base interactions energy: -19.344 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.068 local terms energy: -38.069562 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -5.798 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -54.534708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.534708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.534708 (E_RNA) where: Base-Base interactions energy: -13.652 where: short stacking energy: -13.652 Base-Backbone interact. energy: -0.162 local terms energy: -40.720789 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -47.815274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.815274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.815274 (E_RNA) where: Base-Base interactions energy: -13.578 where: short stacking energy: -9.424 Base-Backbone interact. energy: -0.021 local terms energy: -34.216662 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -47.092941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.092941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.092941 (E_RNA) where: Base-Base interactions energy: -18.720 where: short stacking energy: -13.429 Base-Backbone interact. energy: -0.127 local terms energy: -28.245301 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: 0.933 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -45.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.240219 (E_RNA) where: Base-Base interactions energy: -9.041 where: short stacking energy: -9.030 Base-Backbone interact. energy: -0.001 local terms energy: -36.198899 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -50.774344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.774344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.774344 (E_RNA) where: Base-Base interactions energy: -13.878 where: short stacking energy: -13.878 Base-Backbone interact. energy: -0.056 local terms energy: -36.839831 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -40.767607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.767607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.767607 (E_RNA) where: Base-Base interactions energy: -7.624 where: short stacking energy: -7.624 Base-Backbone interact. energy: -0.038 local terms energy: -33.106212 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -1.828 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -43.356205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.356205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.356205 (E_RNA) where: Base-Base interactions energy: -9.378 where: short stacking energy: -7.398 Base-Backbone interact. energy: -0.645 local terms energy: -33.332970 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -39.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.715963 (E_RNA) where: Base-Base interactions energy: -12.294 where: short stacking energy: -8.290 Base-Backbone interact. energy: -0.223 local terms energy: -27.199760 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -3.561 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: 2.133 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: 34 Temperature: 1.350000 Total energy: -40.559778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.559778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.559778 (E_RNA) where: Base-Base interactions energy: -10.299 where: short stacking energy: -9.830 Base-Backbone interact. energy: -0.006 local terms energy: -30.254207 where: bonds (distance) C4'-P energy: -2.684 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -52.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.150193 (E_RNA) where: Base-Base interactions energy: -16.332 where: short stacking energy: -14.378 Base-Backbone interact. energy: -0.363 local terms energy: -35.455003 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -53.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.412414 (E_RNA) where: Base-Base interactions energy: -12.782 where: short stacking energy: -12.782 Base-Backbone interact. energy: -0.002 local terms energy: -40.628630 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -50.919543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.919543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.919543 (E_RNA) where: Base-Base interactions energy: -17.202 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.785 local terms energy: -32.932305 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -48.514729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.514729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.514729 (E_RNA) where: Base-Base interactions energy: -15.098 where: short stacking energy: -12.162 Base-Backbone interact. energy: -0.143 local terms energy: -33.272900 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -8.752 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -49.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.876573 (E_RNA) where: Base-Base interactions energy: -10.314 where: short stacking energy: -6.376 Base-Backbone interact. energy: -0.003 local terms energy: -39.559003 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -46.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.129758 (E_RNA) where: Base-Base interactions energy: -12.043 where: short stacking energy: -12.043 Base-Backbone interact. energy: -0.083 local terms energy: -34.003852 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -2.155 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -42.849012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.849012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.849012 (E_RNA) where: Base-Base interactions energy: -11.196 where: short stacking energy: -7.959 Base-Backbone interact. energy: -0.018 local terms energy: -31.634427 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -47.036904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.036904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.036904 (E_RNA) where: Base-Base interactions energy: -13.811 where: short stacking energy: -11.414 Base-Backbone interact. energy: -0.019 local terms energy: -33.206400 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -40.943552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.943552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.943552 (E_RNA) where: Base-Base interactions energy: -8.724 where: short stacking energy: -8.724 Base-Backbone interact. energy: -0.124 local terms energy: -32.095404 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: 2.235 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -37.409260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.409260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.409260 (E_RNA) where: Base-Base interactions energy: -7.152 where: short stacking energy: -6.756 Base-Backbone interact. energy: -0.172 local terms energy: -30.085092 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -52.693182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.693182 (E_RNA) where: Base-Base interactions energy: -16.717 where: short stacking energy: -14.389 Base-Backbone interact. energy: -0.036 local terms energy: -35.940594 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -51.252505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.252505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.252505 (E_RNA) where: Base-Base interactions energy: -19.105 where: short stacking energy: -16.394 Base-Backbone interact. energy: -0.001 local terms energy: -32.146599 where: bonds (distance) C4'-P energy: -4.646 bonds (distance) P-C4' energy: -6.607 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -52.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.797948 (E_RNA) where: Base-Base interactions energy: -20.850 where: short stacking energy: -16.324 Base-Backbone interact. energy: -0.073 local terms energy: -31.874765 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -0.959 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: 36 Temperature: 1.050000 Total energy: -57.477054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.477054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.477054 (E_RNA) where: Base-Base interactions energy: -15.597 where: short stacking energy: -15.597 Base-Backbone interact. energy: 0.538 local terms energy: -42.418274 where: bonds (distance) C4'-P energy: -8.552 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -5.534 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -41.538421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.538421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.538421 (E_RNA) where: Base-Base interactions energy: -10.798 where: short stacking energy: -10.557 Base-Backbone interact. energy: -0.032 local terms energy: -30.708148 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -4.435 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -44.438750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.438750 (E_RNA) where: Base-Base interactions energy: -16.152 where: short stacking energy: -14.145 Base-Backbone interact. energy: -0.130 local terms energy: -28.156885 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -2.859 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -44.008452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.008452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.008452 (E_RNA) where: Base-Base interactions energy: -15.158 where: short stacking energy: -15.158 Base-Backbone interact. energy: -0.124 local terms energy: -28.725989 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -5.224 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: 0.084 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -40.923137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.923137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.923137 (E_RNA) where: Base-Base interactions energy: -10.936 where: short stacking energy: -10.936 Base-Backbone interact. energy: -0.318 local terms energy: -29.669197 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -4.074 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -41.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.888261 (E_RNA) where: Base-Base interactions energy: -6.770 where: short stacking energy: -6.770 Base-Backbone interact. energy: -0.038 local terms energy: -35.080294 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -36.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.730902 (E_RNA) where: Base-Base interactions energy: -8.122 where: short stacking energy: -8.122 Base-Backbone interact. energy: 0.235 local terms energy: -28.843889 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -5.205 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -0.009 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -50.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.818856 (E_RNA) where: Base-Base interactions energy: -16.798 where: short stacking energy: -14.137 Base-Backbone interact. energy: -0.003 local terms energy: -34.017631 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -50.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.508573 (E_RNA) where: Base-Base interactions energy: -13.134 where: short stacking energy: -12.538 Base-Backbone interact. energy: -0.198 local terms energy: -37.175989 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -1.170 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -54.072259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.072259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.072259 (E_RNA) where: Base-Base interactions energy: -14.120 where: short stacking energy: -14.120 Base-Backbone interact. energy: -0.009 local terms energy: -39.942716 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -48.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.299548 (E_RNA) where: Base-Base interactions energy: -16.089 where: short stacking energy: -14.300 Base-Backbone interact. energy: -0.019 local terms energy: -32.191804 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -5.627 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -50.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.143930 (E_RNA) where: Base-Base interactions energy: -16.808 where: short stacking energy: -16.808 Base-Backbone interact. energy: -0.100 local terms energy: -33.236221 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -1.547 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -42.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.718838 (E_RNA) where: Base-Base interactions energy: -8.991 where: short stacking energy: -8.991 Base-Backbone interact. energy: -0.010 local terms energy: -33.717471 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -40.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.949121 (E_RNA) where: Base-Base interactions energy: -9.118 where: short stacking energy: -6.769 Base-Backbone interact. energy: -0.059 local terms energy: -31.771621 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -42.715645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.715645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.715645 (E_RNA) where: Base-Base interactions energy: -5.840 where: short stacking energy: -5.840 Base-Backbone interact. energy: -0.795 local terms energy: -36.081129 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -42.715851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.715851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.715851 (E_RNA) where: Base-Base interactions energy: -16.872 where: short stacking energy: -14.914 Base-Backbone interact. energy: -0.023 local terms energy: -25.820480 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -37.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.270269 (E_RNA) where: Base-Base interactions energy: -9.835 where: short stacking energy: -6.049 Base-Backbone interact. energy: -0.222 local terms energy: -27.212991 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -51.632672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.632672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.632672 (E_RNA) where: Base-Base interactions energy: -15.516 where: short stacking energy: -12.950 Base-Backbone interact. energy: -0.210 local terms energy: -35.906103 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -52.742864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.742864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.742864 (E_RNA) where: Base-Base interactions energy: -12.746 where: short stacking energy: -9.361 Base-Backbone interact. energy: -0.064 local terms energy: -39.933521 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -7.252 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -48.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.863020 (E_RNA) where: Base-Base interactions energy: -15.246 where: short stacking energy: -11.920 Base-Backbone interact. energy: -0.069 local terms energy: -33.547876 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -45.105848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.105848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.105848 (E_RNA) where: Base-Base interactions energy: -10.283 where: short stacking energy: -10.283 Base-Backbone interact. energy: -0.233 local terms energy: -34.590306 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -44.064481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.064481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.064481 (E_RNA) where: Base-Base interactions energy: -8.227 where: short stacking energy: -8.086 Base-Backbone interact. energy: -0.019 local terms energy: -35.818220 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -2.537 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -41.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.497869 (E_RNA) where: Base-Base interactions energy: -8.062 where: short stacking energy: -8.062 Base-Backbone interact. energy: -0.009 local terms energy: -33.427077 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -5.582 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -42.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.213476 (E_RNA) where: Base-Base interactions energy: -11.235 where: short stacking energy: -11.235 Base-Backbone interact. energy: -0.694 local terms energy: -30.284278 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -42.841239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.841239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.841239 (E_RNA) where: Base-Base interactions energy: -9.935 where: short stacking energy: -8.171 Base-Backbone interact. energy: 0.475 local terms energy: -33.381605 where: bonds (distance) C4'-P energy: -7.459 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -4.993 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -39.003752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.003752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.003752 (E_RNA) where: Base-Base interactions energy: -9.633 where: short stacking energy: -6.792 Base-Backbone interact. energy: -0.181 local terms energy: -29.189319 where: bonds (distance) C4'-P energy: -5.569 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -42.011224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.011224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.011224 (E_RNA) where: Base-Base interactions energy: -8.662 where: short stacking energy: -8.662 Base-Backbone interact. energy: -0.005 local terms energy: -33.343928 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -50.693075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.693075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.693075 (E_RNA) where: Base-Base interactions energy: -16.515 where: short stacking energy: -9.202 Base-Backbone interact. energy: -0.582 local terms energy: -33.595400 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -48.185531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.185531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.185531 (E_RNA) where: Base-Base interactions energy: -13.878 where: short stacking energy: -9.987 Base-Backbone interact. energy: -0.182 local terms energy: -34.125716 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -5.189 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -52.335118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.335118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.335118 (E_RNA) where: Base-Base interactions energy: -14.982 where: short stacking energy: -11.480 Base-Backbone interact. energy: -0.122 local terms energy: -37.231052 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -2.647 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -47.387624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.387624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.387624 (E_RNA) where: Base-Base interactions energy: -11.807 where: short stacking energy: -8.996 Base-Backbone interact. energy: -0.000 local terms energy: -35.580042 where: bonds (distance) C4'-P energy: -7.098 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -1.422 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -46.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.662564 (E_RNA) where: Base-Base interactions energy: -10.467 where: short stacking energy: -8.165 Base-Backbone interact. energy: 0.042 local terms energy: -36.237479 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -45.296628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.296628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.296628 (E_RNA) where: Base-Base interactions energy: -16.789 where: short stacking energy: -8.934 Base-Backbone interact. energy: 0.079 local terms energy: -28.586893 where: bonds (distance) C4'-P energy: -6.396 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -42.483456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.483456 (E_RNA) where: Base-Base interactions energy: -9.149 where: short stacking energy: -9.149 Base-Backbone interact. energy: -0.182 local terms energy: -33.152875 where: bonds (distance) C4'-P energy: -7.702 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -46.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.371961 (E_RNA) where: Base-Base interactions energy: -12.592 where: short stacking energy: -12.592 Base-Backbone interact. energy: -0.198 local terms energy: -33.582007 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -2.657 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -39.126703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.126703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.126703 (E_RNA) where: Base-Base interactions energy: -4.644 where: short stacking energy: -4.644 Base-Backbone interact. energy: -0.054 local terms energy: -34.428598 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -44.392677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.392677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.392677 (E_RNA) where: Base-Base interactions energy: -11.752 where: short stacking energy: -11.752 Base-Backbone interact. energy: -0.189 local terms energy: -32.451874 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -0.946 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -52.281839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.281839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.281839 (E_RNA) where: Base-Base interactions energy: -17.761 where: short stacking energy: -14.799 Base-Backbone interact. energy: -0.030 local terms energy: -34.490515 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -0.728 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -51.701541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.701541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.701541 (E_RNA) where: Base-Base interactions energy: -11.162 where: short stacking energy: -11.162 Base-Backbone interact. energy: 0.044 local terms energy: -40.584034 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -6.808 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -51.602812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.602812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.602812 (E_RNA) where: Base-Base interactions energy: -15.218 where: short stacking energy: -15.218 Base-Backbone interact. energy: -0.019 local terms energy: -36.366132 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -54.897185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.897185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.897185 (E_RNA) where: Base-Base interactions energy: -12.911 where: short stacking energy: -12.911 Base-Backbone interact. energy: -0.136 local terms energy: -41.849918 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -46.119050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.119050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.119050 (E_RNA) where: Base-Base interactions energy: -14.770 where: short stacking energy: -8.878 Base-Backbone interact. energy: -0.112 local terms energy: -31.237747 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: 2.569 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -47.745556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.745556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.745556 (E_RNA) where: Base-Base interactions energy: -14.410 where: short stacking energy: -7.552 Base-Backbone interact. energy: -0.176 local terms energy: -33.160009 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -43.500804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.500804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.500804 (E_RNA) where: Base-Base interactions energy: -13.271 where: short stacking energy: -13.271 Base-Backbone interact. energy: -0.035 local terms energy: -30.194874 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -7.991 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -2.200 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -41.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.170413 (E_RNA) where: Base-Base interactions energy: -8.374 where: short stacking energy: -8.374 Base-Backbone interact. energy: -0.041 local terms energy: -32.755146 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -37.583666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.583666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.583666 (E_RNA) where: Base-Base interactions energy: -8.888 where: short stacking energy: -8.888 Base-Backbone interact. energy: -0.001 local terms energy: -28.694575 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -3.493 flat angles P-C4'-P energy: -6.536 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -45.419088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.419088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.419088 (E_RNA) where: Base-Base interactions energy: -5.976 where: short stacking energy: -5.976 Base-Backbone interact. energy: -0.000 local terms energy: -39.443046 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -54.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.941174 (E_RNA) where: Base-Base interactions energy: -19.922 where: short stacking energy: -13.747 Base-Backbone interact. energy: -0.022 local terms energy: -34.997753 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: 0.582 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -55.339752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.339752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.339752 (E_RNA) where: Base-Base interactions energy: -18.906 where: short stacking energy: -15.067 Base-Backbone interact. energy: -0.219 local terms energy: -36.214091 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -6.776 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -51.652577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.652577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.652577 (E_RNA) where: Base-Base interactions energy: -19.212 where: short stacking energy: -11.705 Base-Backbone interact. energy: -0.035 local terms energy: -32.406010 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -7.169 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -4.285 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -48.370205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.370205 (E_RNA) where: Base-Base interactions energy: -11.210 where: short stacking energy: -8.517 Base-Backbone interact. energy: -0.062 local terms energy: -37.098723 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -52.738259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.738259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.738259 (E_RNA) where: Base-Base interactions energy: -12.484 where: short stacking energy: -11.869 Base-Backbone interact. energy: -0.000 local terms energy: -40.253814 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -3.115 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -44.217323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.217323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.217323 (E_RNA) where: Base-Base interactions energy: -8.240 where: short stacking energy: -7.620 Base-Backbone interact. energy: -0.515 local terms energy: -35.462454 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -2.479 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -39.389339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.389339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.389339 (E_RNA) where: Base-Base interactions energy: -9.190 where: short stacking energy: -9.190 Base-Backbone interact. energy: -0.003 local terms energy: -30.196348 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -42.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.172938 (E_RNA) where: Base-Base interactions energy: -11.391 where: short stacking energy: -11.391 Base-Backbone interact. energy: -0.511 local terms energy: -30.270641 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -40.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.546112 (E_RNA) where: Base-Base interactions energy: -11.642 where: short stacking energy: -11.642 Base-Backbone interact. energy: -0.012 local terms energy: -28.891877 where: bonds (distance) C4'-P energy: -5.197 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -6.253 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: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -39.460612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.460612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.460612 (E_RNA) where: Base-Base interactions energy: -9.961 where: short stacking energy: -7.728 Base-Backbone interact. energy: -0.104 local terms energy: -29.395272 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -4.622 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -57.752718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.752718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.752718 (E_RNA) where: Base-Base interactions energy: -17.366 where: short stacking energy: -17.366 Base-Backbone interact. energy: -0.003 local terms energy: -40.382970 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -48.818341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.818341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.818341 (E_RNA) where: Base-Base interactions energy: -13.904 where: short stacking energy: -10.882 Base-Backbone interact. energy: -0.217 local terms energy: -34.697534 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -43.842149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.842149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.842149 (E_RNA) where: Base-Base interactions energy: -10.150 where: short stacking energy: -10.150 Base-Backbone interact. energy: -0.377 local terms energy: -33.314624 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -48.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.422494 (E_RNA) where: Base-Base interactions energy: -16.521 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.274 local terms energy: -31.627247 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -49.737506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.737506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.737506 (E_RNA) where: Base-Base interactions energy: -10.727 where: short stacking energy: -10.727 Base-Backbone interact. energy: -0.005 local terms energy: -39.005957 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -51.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.324324 (E_RNA) where: Base-Base interactions energy: -14.923 where: short stacking energy: -14.923 Base-Backbone interact. energy: -0.047 local terms energy: -36.354266 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -43.351862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.351862 (E_RNA) where: Base-Base interactions energy: -7.605 where: short stacking energy: -7.605 Base-Backbone interact. energy: -0.008 local terms energy: -35.738744 where: bonds (distance) C4'-P energy: -7.653 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -43.210704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.210704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.210704 (E_RNA) where: Base-Base interactions energy: -10.712 where: short stacking energy: -11.090 Base-Backbone interact. energy: -0.032 local terms energy: -32.466639 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -39.878650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.878650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.878650 (E_RNA) where: Base-Base interactions energy: -8.987 where: short stacking energy: -6.346 Base-Backbone interact. energy: -0.969 local terms energy: -29.922279 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -2.032 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -37.569757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.569757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.569757 (E_RNA) where: Base-Base interactions energy: -4.300 where: short stacking energy: -4.300 Base-Backbone interact. energy: 0.024 local terms energy: -33.293057 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -57.557177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.557177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.557177 (E_RNA) where: Base-Base interactions energy: -22.537 where: short stacking energy: -16.067 Base-Backbone interact. energy: -0.722 local terms energy: -34.298722 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -50.779054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.779054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.779054 (E_RNA) where: Base-Base interactions energy: -15.715 where: short stacking energy: -15.715 Base-Backbone interact. energy: -0.010 local terms energy: -35.054037 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -4.474 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -53.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.023445 (E_RNA) where: Base-Base interactions energy: -19.938 where: short stacking energy: -11.429 Base-Backbone interact. energy: -0.137 local terms energy: -32.948996 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: 0.860 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -51.138963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.138963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.138963 (E_RNA) where: Base-Base interactions energy: -11.962 where: short stacking energy: -11.962 Base-Backbone interact. energy: -0.377 local terms energy: -38.799803 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -47.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.196012 (E_RNA) where: Base-Base interactions energy: -12.974 where: short stacking energy: -12.898 Base-Backbone interact. energy: -0.094 local terms energy: -34.127898 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -47.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.355461 (E_RNA) where: Base-Base interactions energy: -17.763 where: short stacking energy: -15.546 Base-Backbone interact. energy: 0.300 local terms energy: -29.892657 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -4.755 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -41.458304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.458304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.458304 (E_RNA) where: Base-Base interactions energy: -17.891 where: short stacking energy: -12.348 Base-Backbone interact. energy: -0.131 local terms energy: -23.436672 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -2.174 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -45.132125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.132125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.132125 (E_RNA) where: Base-Base interactions energy: -14.588 where: short stacking energy: -8.634 Base-Backbone interact. energy: -0.015 local terms energy: -30.528512 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: 2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -38.076546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.076546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.076546 (E_RNA) where: Base-Base interactions energy: -7.760 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.186 local terms energy: -30.130834 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -40.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.996517 (E_RNA) where: Base-Base interactions energy: -8.504 where: short stacking energy: -3.160 Base-Backbone interact. energy: -0.094 local terms energy: -32.398120 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -53.572265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.572265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.572265 (E_RNA) where: Base-Base interactions energy: -16.414 where: short stacking energy: -16.399 Base-Backbone interact. energy: -0.003 local terms energy: -37.155348 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -49.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.448466 (E_RNA) where: Base-Base interactions energy: -16.694 where: short stacking energy: -16.694 Base-Backbone interact. energy: -0.207 local terms energy: -32.547052 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -52.270059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.270059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.270059 (E_RNA) where: Base-Base interactions energy: -12.911 where: short stacking energy: -12.911 Base-Backbone interact. energy: -0.000 local terms energy: -39.359299 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -7.078 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -51.620518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.620518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.620518 (E_RNA) where: Base-Base interactions energy: -18.710 where: short stacking energy: -15.838 Base-Backbone interact. energy: -0.010 local terms energy: -32.900616 where: bonds (distance) C4'-P energy: -6.754 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -45.181086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.181086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.181086 (E_RNA) where: Base-Base interactions energy: -13.121 where: short stacking energy: -11.733 Base-Backbone interact. energy: -0.078 local terms energy: -31.981673 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -45.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.322242 (E_RNA) where: Base-Base interactions energy: -11.727 where: short stacking energy: -11.727 Base-Backbone interact. energy: -0.053 local terms energy: -33.541769 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -45.244577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.244577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.244577 (E_RNA) where: Base-Base interactions energy: -15.360 where: short stacking energy: -15.360 Base-Backbone interact. energy: -0.102 local terms energy: -29.782919 where: bonds (distance) C4'-P energy: -5.250 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -42.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.699045 (E_RNA) where: Base-Base interactions energy: -8.202 where: short stacking energy: -8.202 Base-Backbone interact. energy: -0.989 local terms energy: -33.508389 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: 2.058 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -40.980062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.980062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.980062 (E_RNA) where: Base-Base interactions energy: -9.629 where: short stacking energy: -6.961 Base-Backbone interact. energy: -0.040 local terms energy: -31.311532 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -5.861 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: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -40.101238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.101238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.101238 (E_RNA) where: Base-Base interactions energy: -6.693 where: short stacking energy: -6.693 Base-Backbone interact. energy: -0.098 local terms energy: -33.310200 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -55.008847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.008847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.008847 (E_RNA) where: Base-Base interactions energy: -14.758 where: short stacking energy: -14.758 Base-Backbone interact. energy: -0.033 local terms energy: -40.217315 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -51.527761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.527761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.527761 (E_RNA) where: Base-Base interactions energy: -19.292 where: short stacking energy: -15.694 Base-Backbone interact. energy: 2.719 local terms energy: -34.955422 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -6.371 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -50.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.271848 (E_RNA) where: Base-Base interactions energy: -10.518 where: short stacking energy: -10.518 Base-Backbone interact. energy: -0.058 local terms energy: -39.696097 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -47.899547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.899547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.899547 (E_RNA) where: Base-Base interactions energy: -12.079 where: short stacking energy: -12.079 Base-Backbone interact. energy: 0.375 local terms energy: -36.196041 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -51.277099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.277099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.277099 (E_RNA) where: Base-Base interactions energy: -16.074 where: short stacking energy: -10.620 Base-Backbone interact. energy: -0.182 local terms energy: -35.021469 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -44.196922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.196922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.196922 (E_RNA) where: Base-Base interactions energy: -7.783 where: short stacking energy: -5.511 Base-Backbone interact. energy: 0.401 local terms energy: -36.814504 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -41.101793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.101793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.101793 (E_RNA) where: Base-Base interactions energy: -14.035 where: short stacking energy: -12.085 Base-Backbone interact. energy: -0.012 local terms energy: -27.054411 where: bonds (distance) C4'-P energy: -3.731 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -3.154 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -45.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.402651 (E_RNA) where: Base-Base interactions energy: -10.425 where: short stacking energy: -10.425 Base-Backbone interact. energy: -0.180 local terms energy: -34.797299 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -41.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.918562 (E_RNA) where: Base-Base interactions energy: -8.261 where: short stacking energy: -8.261 Base-Backbone interact. energy: 1.034 local terms energy: -34.691745 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.421 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -2.803 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -36.597264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.597264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.597264 (E_RNA) where: Base-Base interactions energy: -7.298 where: short stacking energy: -6.974 Base-Backbone interact. energy: -0.174 local terms energy: -29.125930 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -51.521878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.521878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.521878 (E_RNA) where: Base-Base interactions energy: -16.058 where: short stacking energy: -13.855 Base-Backbone interact. energy: -0.039 local terms energy: -35.424746 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -3.364 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -54.388395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.388395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.388395 (E_RNA) where: Base-Base interactions energy: -12.262 where: short stacking energy: -11.382 Base-Backbone interact. energy: -1.063 local terms energy: -41.063425 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -53.472683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.472683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.472683 (E_RNA) where: Base-Base interactions energy: -17.142 where: short stacking energy: -17.142 Base-Backbone interact. energy: -1.059 local terms energy: -35.272120 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -2.790 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -49.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.172754 (E_RNA) where: Base-Base interactions energy: -13.579 where: short stacking energy: -13.579 Base-Backbone interact. energy: -1.057 local terms energy: -34.536815 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -3.122 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -45.424923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.424923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.424923 (E_RNA) where: Base-Base interactions energy: -9.653 where: short stacking energy: -7.191 Base-Backbone interact. energy: -0.097 local terms energy: -35.675006 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -1.706 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -49.970737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.970737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.970737 (E_RNA) where: Base-Base interactions energy: -13.445 where: short stacking energy: -13.445 Base-Backbone interact. energy: -0.000 local terms energy: -36.525531 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -5.741 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -39.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.749507 (E_RNA) where: Base-Base interactions energy: -8.523 where: short stacking energy: -8.523 Base-Backbone interact. energy: -0.143 local terms energy: -31.082759 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -1.829 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -48.125154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.125154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.125154 (E_RNA) where: Base-Base interactions energy: -11.030 where: short stacking energy: -5.650 Base-Backbone interact. energy: -0.129 local terms energy: -36.966632 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -38.491421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.491421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.491421 (E_RNA) where: Base-Base interactions energy: -10.667 where: short stacking energy: -10.667 Base-Backbone interact. energy: 1.055 local terms energy: -28.879075 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -42.990347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.990347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.990347 (E_RNA) where: Base-Base interactions energy: -13.459 where: short stacking energy: -8.838 Base-Backbone interact. energy: -0.021 local terms energy: -29.510022 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -8.966 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -54.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.560952 (E_RNA) where: Base-Base interactions energy: -20.247 where: short stacking energy: -14.077 Base-Backbone interact. energy: -0.332 local terms energy: -33.981385 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -46.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.531933 (E_RNA) where: Base-Base interactions energy: -9.302 where: short stacking energy: -7.901 Base-Backbone interact. energy: 0.479 local terms energy: -37.708773 where: bonds (distance) C4'-P energy: -7.024 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -51.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.397060 (E_RNA) where: Base-Base interactions energy: -15.180 where: short stacking energy: -11.783 Base-Backbone interact. energy: -0.067 local terms energy: -36.150088 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -46.608561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.608561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.608561 (E_RNA) where: Base-Base interactions energy: -12.811 where: short stacking energy: -12.811 Base-Backbone interact. energy: -0.012 local terms energy: -33.785502 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -46.033214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.033214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.033214 (E_RNA) where: Base-Base interactions energy: -12.074 where: short stacking energy: -12.074 Base-Backbone interact. energy: -0.174 local terms energy: -33.785552 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -45.805028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.805028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.805028 (E_RNA) where: Base-Base interactions energy: -19.770 where: short stacking energy: -11.271 Base-Backbone interact. energy: -0.400 local terms energy: -25.635599 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -3.969 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: 3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -39.706560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.706560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.706560 (E_RNA) where: Base-Base interactions energy: -8.548 where: short stacking energy: -5.542 Base-Backbone interact. energy: -0.079 local terms energy: -31.079505 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -38.811198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.811198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.811198 (E_RNA) where: Base-Base interactions energy: -12.454 where: short stacking energy: -9.858 Base-Backbone interact. energy: -0.084 local terms energy: -26.273264 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -2.741 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -42.175943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.175943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.175943 (E_RNA) where: Base-Base interactions energy: -16.501 where: short stacking energy: -11.131 Base-Backbone interact. energy: -0.010 local terms energy: -25.664060 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -6.506 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: 1.973 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -38.514454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.514454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.514454 (E_RNA) where: Base-Base interactions energy: -14.552 where: short stacking energy: -11.050 Base-Backbone interact. energy: -0.010 local terms energy: -23.952492 where: bonds (distance) C4'-P energy: -5.131 bonds (distance) P-C4' energy: -6.146 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -59.771030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.771030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.771030 (E_RNA) where: Base-Base interactions energy: -16.785 where: short stacking energy: -10.865 Base-Backbone interact. energy: -0.156 local terms energy: -42.830264 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -6.216 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: 48 Temperature: 0.950000 Total energy: -52.045410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.045410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.045410 (E_RNA) where: Base-Base interactions energy: -14.358 where: short stacking energy: -10.672 Base-Backbone interact. energy: -0.015 local terms energy: -37.673217 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -53.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.298666 (E_RNA) where: Base-Base interactions energy: -16.345 where: short stacking energy: -16.345 Base-Backbone interact. energy: -0.003 local terms energy: -36.950168 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -4.298 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: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -44.229428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.229428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.229428 (E_RNA) where: Base-Base interactions energy: -10.774 where: short stacking energy: -10.774 Base-Backbone interact. energy: -0.696 local terms energy: -32.759244 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -46.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.532371 (E_RNA) where: Base-Base interactions energy: -15.066 where: short stacking energy: -9.196 Base-Backbone interact. energy: 2.721 local terms energy: -34.187859 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -6.341 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -40.637767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.637767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.637767 (E_RNA) where: Base-Base interactions energy: -11.103 where: short stacking energy: -5.768 Base-Backbone interact. energy: -0.055 local terms energy: -29.479380 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -43.663692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.663692 (E_RNA) where: Base-Base interactions energy: -9.637 where: short stacking energy: -6.592 Base-Backbone interact. energy: -0.016 local terms energy: -34.010651 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -36.064488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.064488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.064488 (E_RNA) where: Base-Base interactions energy: -9.393 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.120 local terms energy: -26.551060 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -39.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.466531 (E_RNA) where: Base-Base interactions energy: -4.142 where: short stacking energy: -4.142 Base-Backbone interact. energy: -0.423 local terms energy: -34.901560 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -39.937846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.937846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.937846 (E_RNA) where: Base-Base interactions energy: -7.506 where: short stacking energy: -7.506 Base-Backbone interact. energy: -0.008 local terms energy: -32.424283 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -5.001 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -54.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.903843 (E_RNA) where: Base-Base interactions energy: -14.380 where: short stacking energy: -14.380 Base-Backbone interact. energy: -0.022 local terms energy: -40.502817 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -51.219653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.219653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.219653 (E_RNA) where: Base-Base interactions energy: -13.676 where: short stacking energy: -13.676 Base-Backbone interact. energy: -0.006 local terms energy: -37.537495 where: bonds (distance) C4'-P energy: -7.883 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -51.228339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.228339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.228339 (E_RNA) where: Base-Base interactions energy: -10.988 where: short stacking energy: -10.071 Base-Backbone interact. energy: -0.074 local terms energy: -40.166112 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -52.039173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.039173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.039173 (E_RNA) where: Base-Base interactions energy: -15.733 where: short stacking energy: -11.671 Base-Backbone interact. energy: -0.190 local terms energy: -36.116120 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -47.178999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.178999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.178999 (E_RNA) where: Base-Base interactions energy: -14.097 where: short stacking energy: -14.097 Base-Backbone interact. energy: -0.003 local terms energy: -33.078866 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -7.304 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -46.873707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.873707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.873707 (E_RNA) where: Base-Base interactions energy: -9.721 where: short stacking energy: -9.721 Base-Backbone interact. energy: -0.044 local terms energy: -37.109584 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -41.624970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.624970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.624970 (E_RNA) where: Base-Base interactions energy: -8.510 where: short stacking energy: -8.510 Base-Backbone interact. energy: -0.346 local terms energy: -32.769021 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -42.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.158633 (E_RNA) where: Base-Base interactions energy: -13.401 where: short stacking energy: -13.401 Base-Backbone interact. energy: -0.172 local terms energy: -28.586278 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -43.218260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.218260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.218260 (E_RNA) where: Base-Base interactions energy: -7.768 where: short stacking energy: -7.768 Base-Backbone interact. energy: -0.133 local terms energy: -35.316964 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -37.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.387056 (E_RNA) where: Base-Base interactions energy: -13.011 where: short stacking energy: -5.726 Base-Backbone interact. energy: -0.045 local terms energy: -24.331188 where: bonds (distance) C4'-P energy: -5.607 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: 2.855 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -55.419459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.419459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.419459 (E_RNA) where: Base-Base interactions energy: -16.524 where: short stacking energy: -15.272 Base-Backbone interact. energy: -0.002 local terms energy: -38.894119 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -54.603535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.603535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.603535 (E_RNA) where: Base-Base interactions energy: -16.468 where: short stacking energy: -13.368 Base-Backbone interact. energy: 0.267 local terms energy: -38.402907 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -52.093295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.093295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.093295 (E_RNA) where: Base-Base interactions energy: -14.709 where: short stacking energy: -14.709 Base-Backbone interact. energy: -0.001 local terms energy: -37.383043 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -45.246361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.246361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.246361 (E_RNA) where: Base-Base interactions energy: -16.914 where: short stacking energy: -13.687 Base-Backbone interact. energy: -0.019 local terms energy: -28.312902 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -51.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.927561 (E_RNA) where: Base-Base interactions energy: -17.561 where: short stacking energy: -14.417 Base-Backbone interact. energy: -0.008 local terms energy: -34.358431 where: bonds (distance) C4'-P energy: -4.676 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -42.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.195384 (E_RNA) where: Base-Base interactions energy: -7.896 where: short stacking energy: -7.896 Base-Backbone interact. energy: 0.979 local terms energy: -35.279338 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -6.838 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -44.022537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.022537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.022537 (E_RNA) where: Base-Base interactions energy: -13.691 where: short stacking energy: -11.998 Base-Backbone interact. energy: -0.269 local terms energy: -30.062395 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -37.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.405067 (E_RNA) where: Base-Base interactions energy: -10.156 where: short stacking energy: -5.730 Base-Backbone interact. energy: -0.089 local terms energy: -27.160163 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -3.634 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -36.403685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.403685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.403685 (E_RNA) where: Base-Base interactions energy: -10.557 where: short stacking energy: -9.932 Base-Backbone interact. energy: 0.069 local terms energy: -25.915865 where: bonds (distance) C4'-P energy: -5.909 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -4.623 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -35.468272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.468272 (E_RNA) where: Base-Base interactions energy: -7.319 where: short stacking energy: -7.319 Base-Backbone interact. energy: -0.100 local terms energy: -28.049066 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -53.960799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.960799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.960799 (E_RNA) where: Base-Base interactions energy: -15.656 where: short stacking energy: -15.656 Base-Backbone interact. energy: -0.006 local terms energy: -38.298738 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -54.619639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.619639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.619639 (E_RNA) where: Base-Base interactions energy: -14.537 where: short stacking energy: -14.537 Base-Backbone interact. energy: -0.144 local terms energy: -39.937956 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -48.873924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.873924 (E_RNA) where: Base-Base interactions energy: -14.424 where: short stacking energy: -10.920 Base-Backbone interact. energy: -0.090 local terms energy: -34.359815 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -49.428876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.428876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.428876 (E_RNA) where: Base-Base interactions energy: -16.414 where: short stacking energy: -14.147 Base-Backbone interact. energy: -0.352 local terms energy: -32.663201 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -2.826 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -48.313343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.313343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.313343 (E_RNA) where: Base-Base interactions energy: -15.726 where: short stacking energy: -14.606 Base-Backbone interact. energy: -0.614 local terms energy: -31.974138 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -45.326455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.326455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.326455 (E_RNA) where: Base-Base interactions energy: -9.502 where: short stacking energy: -9.502 Base-Backbone interact. energy: -0.134 local terms energy: -35.690721 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -6.282 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -41.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.059603 (E_RNA) where: Base-Base interactions energy: -10.695 where: short stacking energy: -10.695 Base-Backbone interact. energy: -0.034 local terms energy: -30.330618 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -1.874 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -45.045249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.045249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.045249 (E_RNA) where: Base-Base interactions energy: -9.521 where: short stacking energy: -9.005 Base-Backbone interact. energy: -0.099 local terms energy: -35.424457 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -2.338 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -39.397322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.397322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.397322 (E_RNA) where: Base-Base interactions energy: -12.784 where: short stacking energy: -6.924 Base-Backbone interact. energy: -0.305 local terms energy: -26.308598 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: 3.056 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -34.274926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.274926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.274926 (E_RNA) where: Base-Base interactions energy: -10.466 where: short stacking energy: -7.763 Base-Backbone interact. energy: -0.239 local terms energy: -23.569444 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: 0.519 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -51.655376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.655376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.655376 (E_RNA) where: Base-Base interactions energy: -11.225 where: short stacking energy: -11.225 Base-Backbone interact. energy: -0.000 local terms energy: -40.430112 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -4.741 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -54.189992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.189992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.189992 (E_RNA) where: Base-Base interactions energy: -10.420 where: short stacking energy: -10.420 Base-Backbone interact. energy: -0.144 local terms energy: -43.626083 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -50.569814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.569814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.569814 (E_RNA) where: Base-Base interactions energy: -11.897 where: short stacking energy: -11.897 Base-Backbone interact. energy: -0.079 local terms energy: -38.592867 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -2.349 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -50.899862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.899862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.899862 (E_RNA) where: Base-Base interactions energy: -12.631 where: short stacking energy: -11.511 Base-Backbone interact. energy: -0.017 local terms energy: -38.251962 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -44.870297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.870297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.870297 (E_RNA) where: Base-Base interactions energy: -12.164 where: short stacking energy: -11.858 Base-Backbone interact. energy: -0.002 local terms energy: -32.704783 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -46.119404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.119404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.119404 (E_RNA) where: Base-Base interactions energy: -11.318 where: short stacking energy: -11.318 Base-Backbone interact. energy: -0.091 local terms energy: -34.709892 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -0.381 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -45.849014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.849014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.849014 (E_RNA) where: Base-Base interactions energy: -13.702 where: short stacking energy: -13.702 Base-Backbone interact. energy: -0.120 local terms energy: -32.027003 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -6.019 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -44.611630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.611630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.611630 (E_RNA) where: Base-Base interactions energy: -14.624 where: short stacking energy: -12.743 Base-Backbone interact. energy: -0.589 local terms energy: -29.397957 where: bonds (distance) C4'-P energy: -5.615 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -41.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.584462 (E_RNA) where: Base-Base interactions energy: -10.360 where: short stacking energy: -8.789 Base-Backbone interact. energy: -0.733 local terms energy: -30.491181 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -1.322 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -34.823612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.823612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.823612 (E_RNA) where: Base-Base interactions energy: -6.471 where: short stacking energy: -3.682 Base-Backbone interact. energy: -0.814 local terms energy: -27.538492 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -4.839 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: 1.645 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -52.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.574293 (E_RNA) where: Base-Base interactions energy: -15.433 where: short stacking energy: -15.433 Base-Backbone interact. energy: -0.011 local terms energy: -37.129942 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -1.163 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -56.273012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.273012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.273012 (E_RNA) where: Base-Base interactions energy: -17.660 where: short stacking energy: -13.477 Base-Backbone interact. energy: -0.002 local terms energy: -38.611658 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -52.111849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.111849 (E_RNA) where: Base-Base interactions energy: -16.189 where: short stacking energy: -16.289 Base-Backbone interact. energy: -1.115 local terms energy: -34.807610 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -45.590863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.590863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.590863 (E_RNA) where: Base-Base interactions energy: -13.119 where: short stacking energy: -13.366 Base-Backbone interact. energy: -0.001 local terms energy: -32.470603 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -5.316 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -46.452376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.452376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.452376 (E_RNA) where: Base-Base interactions energy: -11.322 where: short stacking energy: -11.322 Base-Backbone interact. energy: -0.008 local terms energy: -35.122909 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -39.052964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.052964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.052964 (E_RNA) where: Base-Base interactions energy: -8.050 where: short stacking energy: -8.050 Base-Backbone interact. energy: -0.715 local terms energy: -30.288117 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -6.384 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -51.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.469453 (E_RNA) where: Base-Base interactions energy: -15.911 where: short stacking energy: -15.342 Base-Backbone interact. energy: -0.012 local terms energy: -35.545626 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -40.678153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.678153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.678153 (E_RNA) where: Base-Base interactions energy: -9.340 where: short stacking energy: -4.980 Base-Backbone interact. energy: -0.242 local terms energy: -31.096380 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -5.219 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -42.840461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.840461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.840461 (E_RNA) where: Base-Base interactions energy: -7.342 where: short stacking energy: -6.992 Base-Backbone interact. energy: 0.590 local terms energy: -36.088366 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -4.698 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -39.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.948982 (E_RNA) where: Base-Base interactions energy: -6.433 where: short stacking energy: -6.433 Base-Backbone interact. energy: -0.001 local terms energy: -33.515254 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -49.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.564981 (E_RNA) where: Base-Base interactions energy: -11.108 where: short stacking energy: -11.108 Base-Backbone interact. energy: -0.008 local terms energy: -38.448192 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -51.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.636171 (E_RNA) where: Base-Base interactions energy: -16.827 where: short stacking energy: -14.174 Base-Backbone interact. energy: -0.009 local terms energy: -34.800118 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -8.463 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -3.053 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -55.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.260384 (E_RNA) where: Base-Base interactions energy: -18.332 where: short stacking energy: -13.594 Base-Backbone interact. energy: -0.001 local terms energy: -36.927397 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -1.817 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -48.963609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.963609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.963609 (E_RNA) where: Base-Base interactions energy: -17.075 where: short stacking energy: -12.420 Base-Backbone interact. energy: -0.030 local terms energy: -31.858251 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -47.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.383521 (E_RNA) where: Base-Base interactions energy: -11.980 where: short stacking energy: -11.980 Base-Backbone interact. energy: -0.077 local terms energy: -35.326974 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -46.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.859618 (E_RNA) where: Base-Base interactions energy: -9.247 where: short stacking energy: -9.144 Base-Backbone interact. energy: -0.095 local terms energy: -37.517534 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -43.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.178067 (E_RNA) where: Base-Base interactions energy: -9.679 where: short stacking energy: -8.677 Base-Backbone interact. energy: -0.066 local terms energy: -33.432722 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -1.122 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -39.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.189313 (E_RNA) where: Base-Base interactions energy: -12.119 where: short stacking energy: -12.119 Base-Backbone interact. energy: -0.018 local terms energy: -27.051943 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -4.672 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -44.346923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.346923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.346923 (E_RNA) where: Base-Base interactions energy: -5.965 where: short stacking energy: -6.260 Base-Backbone interact. energy: -0.178 local terms energy: -38.203861 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -36.504829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.504829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.504829 (E_RNA) where: Base-Base interactions energy: -11.286 where: short stacking energy: -10.201 Base-Backbone interact. energy: -0.316 local terms energy: -24.903147 where: bonds (distance) C4'-P energy: -3.323 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -0.338 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -51.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.775532 (E_RNA) where: Base-Base interactions energy: -13.442 where: short stacking energy: -13.225 Base-Backbone interact. energy: -0.037 local terms energy: -38.296338 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -51.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.308020 (E_RNA) where: Base-Base interactions energy: -15.778 where: short stacking energy: -15.778 Base-Backbone interact. energy: -0.045 local terms energy: -35.484357 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -54.778165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.778165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.778165 (E_RNA) where: Base-Base interactions energy: -16.714 where: short stacking energy: -16.714 Base-Backbone interact. energy: -0.067 local terms energy: -37.997891 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -49.315003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.315003 (E_RNA) where: Base-Base interactions energy: -13.503 where: short stacking energy: -13.503 Base-Backbone interact. energy: -0.110 local terms energy: -35.701563 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -47.232781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.232781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.232781 (E_RNA) where: Base-Base interactions energy: -10.887 where: short stacking energy: -10.887 Base-Backbone interact. energy: -0.153 local terms energy: -36.192678 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -5.716 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -4.415 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: 55 Temperature: 1.150000 Total energy: -41.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.502576 (E_RNA) where: Base-Base interactions energy: -12.442 where: short stacking energy: -6.987 Base-Backbone interact. energy: 2.998 local terms energy: -32.058545 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -40.267114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.267114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.267114 (E_RNA) where: Base-Base interactions energy: -11.248 where: short stacking energy: -6.876 Base-Backbone interact. energy: -0.036 local terms energy: -28.983162 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -2.015 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -43.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.313307 (E_RNA) where: Base-Base interactions energy: -17.145 where: short stacking energy: -11.704 Base-Backbone interact. energy: -0.025 local terms energy: -26.143267 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -45.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.543334 (E_RNA) where: Base-Base interactions energy: -11.713 where: short stacking energy: -11.713 Base-Backbone interact. energy: -0.000 local terms energy: -33.829930 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -36.905763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.905763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.905763 (E_RNA) where: Base-Base interactions energy: -7.820 where: short stacking energy: -7.820 Base-Backbone interact. energy: -0.171 local terms energy: -28.914886 where: bonds (distance) C4'-P energy: -5.565 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.283 flat angles P-C4'-P energy: -5.082 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -51.800788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.800788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.800788 (E_RNA) where: Base-Base interactions energy: -17.444 where: short stacking energy: -10.124 Base-Backbone interact. energy: -0.101 local terms energy: -34.255914 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: 0.089 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -54.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.777202 (E_RNA) where: Base-Base interactions energy: -19.272 where: short stacking energy: -14.897 Base-Backbone interact. energy: -0.094 local terms energy: -35.411597 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -5.309 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -49.706930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.706930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.706930 (E_RNA) where: Base-Base interactions energy: -14.887 where: short stacking energy: -14.887 Base-Backbone interact. energy: -0.074 local terms energy: -34.745489 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -53.829334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.829334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.829334 (E_RNA) where: Base-Base interactions energy: -16.696 where: short stacking energy: -16.696 Base-Backbone interact. energy: -0.014 local terms energy: -37.119281 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -42.498353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.498353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.498353 (E_RNA) where: Base-Base interactions energy: -8.496 where: short stacking energy: -7.287 Base-Backbone interact. energy: -0.110 local terms energy: -33.892084 where: bonds (distance) C4'-P energy: -7.158 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 0.361 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -43.538618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.538618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.538618 (E_RNA) where: Base-Base interactions energy: -9.651 where: short stacking energy: -9.651 Base-Backbone interact. energy: -0.007 local terms energy: -33.881157 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -38.397811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.397811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.397811 (E_RNA) where: Base-Base interactions energy: -5.155 where: short stacking energy: -5.155 Base-Backbone interact. energy: -0.447 local terms energy: -32.795315 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -3.225 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -40.194787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.194787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.194787 (E_RNA) where: Base-Base interactions energy: -13.428 where: short stacking energy: -12.360 Base-Backbone interact. energy: 0.094 local terms energy: -26.860081 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -5.051 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -38.029941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.029941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.029941 (E_RNA) where: Base-Base interactions energy: -7.244 where: short stacking energy: -7.244 Base-Backbone interact. energy: -2.078 local terms energy: -28.707333 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -8.169 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -33.731942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.731942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.731942 (E_RNA) where: Base-Base interactions energy: -10.490 where: short stacking energy: -6.444 Base-Backbone interact. energy: -0.175 local terms energy: -23.066803 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -1.334 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -54.839170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.839170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.839170 (E_RNA) where: Base-Base interactions energy: -15.800 where: short stacking energy: -15.931 Base-Backbone interact. energy: -0.000 local terms energy: -39.038889 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -4.657 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -50.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.517609 (E_RNA) where: Base-Base interactions energy: -13.168 where: short stacking energy: -13.168 Base-Backbone interact. energy: -0.007 local terms energy: -37.342621 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -9.657 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -47.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.254758 (E_RNA) where: Base-Base interactions energy: -10.521 where: short stacking energy: -10.854 Base-Backbone interact. energy: -0.010 local terms energy: -36.723934 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -48.483878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.483878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.483878 (E_RNA) where: Base-Base interactions energy: -9.597 where: short stacking energy: -9.626 Base-Backbone interact. energy: -0.005 local terms energy: -38.882010 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -7.661 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -46.744598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.744598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.744598 (E_RNA) where: Base-Base interactions energy: -10.577 where: short stacking energy: -10.199 Base-Backbone interact. energy: -0.125 local terms energy: -36.042652 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -0.160 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -42.378624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.378624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.378624 (E_RNA) where: Base-Base interactions energy: -12.782 where: short stacking energy: -6.665 Base-Backbone interact. energy: -0.339 local terms energy: -29.257629 where: bonds (distance) C4'-P energy: -7.167 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -42.576639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.576639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.576639 (E_RNA) where: Base-Base interactions energy: -15.778 where: short stacking energy: -7.960 Base-Backbone interact. energy: 0.244 local terms energy: -27.042528 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -0.342 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -41.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.492315 (E_RNA) where: Base-Base interactions energy: -12.150 where: short stacking energy: -9.553 Base-Backbone interact. energy: -0.069 local terms energy: -29.273750 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: 0.064 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -35.598928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.598928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.598928 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.053 local terms energy: -31.163007 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -38.395505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.395505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.395505 (E_RNA) where: Base-Base interactions energy: -6.746 where: short stacking energy: -6.746 Base-Backbone interact. energy: -0.406 local terms energy: -31.243753 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -50.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.617402 (E_RNA) where: Base-Base interactions energy: -11.910 where: short stacking energy: -11.910 Base-Backbone interact. energy: -0.727 local terms energy: -37.979891 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -49.321618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.321618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.321618 (E_RNA) where: Base-Base interactions energy: -11.972 where: short stacking energy: -11.972 Base-Backbone interact. energy: 0.025 local terms energy: -37.373843 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -7.390 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -48.554725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.554725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.554725 (E_RNA) where: Base-Base interactions energy: -17.021 where: short stacking energy: -11.360 Base-Backbone interact. energy: -0.110 local terms energy: -31.423214 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -48.556465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.556465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.556465 (E_RNA) where: Base-Base interactions energy: -13.587 where: short stacking energy: -12.384 Base-Backbone interact. energy: -0.737 local terms energy: -34.232439 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -4.124 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -46.951057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.951057 (E_RNA) where: Base-Base interactions energy: -13.120 where: short stacking energy: -13.120 Base-Backbone interact. energy: -0.017 local terms energy: -33.813753 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -2.696 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -41.125195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.125195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.125195 (E_RNA) where: Base-Base interactions energy: -11.374 where: short stacking energy: -11.374 Base-Backbone interact. energy: -0.175 local terms energy: -29.576386 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -48.435617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.435617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.435617 (E_RNA) where: Base-Base interactions energy: -12.816 where: short stacking energy: -12.816 Base-Backbone interact. energy: -0.003 local terms energy: -35.617363 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -42.336805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.336805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.336805 (E_RNA) where: Base-Base interactions energy: -9.002 where: short stacking energy: -9.002 Base-Backbone interact. energy: -0.079 local terms energy: -33.255522 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -39.357877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.357877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.357877 (E_RNA) where: Base-Base interactions energy: -8.180 where: short stacking energy: -8.180 Base-Backbone interact. energy: -0.004 local terms energy: -31.174311 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -4.138 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -3.235 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -35.349943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.349943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.349943 (E_RNA) where: Base-Base interactions energy: -8.098 where: short stacking energy: -6.177 Base-Backbone interact. energy: -0.220 local terms energy: -27.031417 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -5.469 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -4.270 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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -55.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.329603 (E_RNA) where: Base-Base interactions energy: -21.173 where: short stacking energy: -12.105 Base-Backbone interact. energy: -0.060 local terms energy: -34.097339 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -51.263322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.263322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.263322 (E_RNA) where: Base-Base interactions energy: -15.756 where: short stacking energy: -12.811 Base-Backbone interact. energy: -0.854 local terms energy: -34.653277 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -47.604726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.604726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.604726 (E_RNA) where: Base-Base interactions energy: -14.264 where: short stacking energy: -14.264 Base-Backbone interact. energy: -0.033 local terms energy: -33.306970 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -49.841121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.841121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.841121 (E_RNA) where: Base-Base interactions energy: -13.945 where: short stacking energy: -9.064 Base-Backbone interact. energy: -0.112 local terms energy: -35.784046 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -6.363 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -42.298969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.298969 (E_RNA) where: Base-Base interactions energy: -11.502 where: short stacking energy: -10.544 Base-Backbone interact. energy: 0.384 local terms energy: -31.180777 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -6.653 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -42.332752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.332752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.332752 (E_RNA) where: Base-Base interactions energy: -10.184 where: short stacking energy: -9.623 Base-Backbone interact. energy: -0.180 local terms energy: -31.968670 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -2.781 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -44.658975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.658975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.658975 (E_RNA) where: Base-Base interactions energy: -13.835 where: short stacking energy: -10.323 Base-Backbone interact. energy: -0.077 local terms energy: -30.747565 where: bonds (distance) C4'-P energy: -5.603 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -5.973 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -44.068551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.068551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.068551 (E_RNA) where: Base-Base interactions energy: -11.044 where: short stacking energy: -10.889 Base-Backbone interact. energy: -0.003 local terms energy: -33.021494 where: bonds (distance) C4'-P energy: -4.018 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -41.529241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.529241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.529241 (E_RNA) where: Base-Base interactions energy: -5.882 where: short stacking energy: -5.882 Base-Backbone interact. energy: -0.069 local terms energy: -35.577973 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -39.348020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.348020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.348020 (E_RNA) where: Base-Base interactions energy: -8.018 where: short stacking energy: -8.018 Base-Backbone interact. energy: -0.148 local terms energy: -31.181312 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.075 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: 3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -54.997051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.997051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.997051 (E_RNA) where: Base-Base interactions energy: -15.099 where: short stacking energy: -10.149 Base-Backbone interact. energy: -0.070 local terms energy: -39.827577 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -2.693 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: 60 Temperature: 0.950000 Total energy: -54.071061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.071061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.071061 (E_RNA) where: Base-Base interactions energy: -15.740 where: short stacking energy: -15.740 Base-Backbone interact. energy: -0.022 local terms energy: -38.309325 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -54.083490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.083490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.083490 (E_RNA) where: Base-Base interactions energy: -20.103 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.586 local terms energy: -33.394098 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -48.360937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.360937 (E_RNA) where: Base-Base interactions energy: -13.139 where: short stacking energy: -13.139 Base-Backbone interact. energy: -0.122 local terms energy: -35.100257 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -49.727170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.727170 (E_RNA) where: Base-Base interactions energy: -16.484 where: short stacking energy: -15.814 Base-Backbone interact. energy: -0.090 local terms energy: -33.152946 where: bonds (distance) C4'-P energy: -5.585 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -5.760 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -41.701688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.701688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.701688 (E_RNA) where: Base-Base interactions energy: -7.609 where: short stacking energy: -7.609 Base-Backbone interact. energy: -0.926 local terms energy: -33.166425 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -47.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.990039 (E_RNA) where: Base-Base interactions energy: -11.152 where: short stacking energy: -11.152 Base-Backbone interact. energy: -0.001 local terms energy: -36.837014 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -40.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.014688 (E_RNA) where: Base-Base interactions energy: -8.648 where: short stacking energy: -8.648 Base-Backbone interact. energy: -0.008 local terms energy: -31.358457 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -5.491 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -49.502416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.502416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.502416 (E_RNA) where: Base-Base interactions energy: -20.669 where: short stacking energy: -17.251 Base-Backbone interact. energy: -0.094 local terms energy: -28.740156 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: 0.488 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -39.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.921399 (E_RNA) where: Base-Base interactions energy: -6.414 where: short stacking energy: -6.814 Base-Backbone interact. energy: -0.146 local terms energy: -33.361699 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -5.014 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -55.910896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.910896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.910896 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -15.008 Base-Backbone interact. energy: -0.188 local terms energy: -35.989180 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -54.791409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.791409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.791409 (E_RNA) where: Base-Base interactions energy: -16.973 where: short stacking energy: -14.873 Base-Backbone interact. energy: -0.057 local terms energy: -37.761287 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -53.559807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.559807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.559807 (E_RNA) where: Base-Base interactions energy: -16.898 where: short stacking energy: -16.898 Base-Backbone interact. energy: -0.051 local terms energy: -36.609992 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -53.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.097375 (E_RNA) where: Base-Base interactions energy: -13.266 where: short stacking energy: -13.266 Base-Backbone interact. energy: -0.024 local terms energy: -39.807430 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -42.847577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.847577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.847577 (E_RNA) where: Base-Base interactions energy: -9.276 where: short stacking energy: -9.276 Base-Backbone interact. energy: -0.280 local terms energy: -33.291172 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -45.468823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.468823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.468823 (E_RNA) where: Base-Base interactions energy: -7.982 where: short stacking energy: -7.982 Base-Backbone interact. energy: -0.031 local terms energy: -37.455581 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -42.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.901586 (E_RNA) where: Base-Base interactions energy: -11.402 where: short stacking energy: -5.643 Base-Backbone interact. energy: -0.064 local terms energy: -31.434798 where: bonds (distance) C4'-P energy: -7.254 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -43.139935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.139935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.139935 (E_RNA) where: Base-Base interactions energy: -13.805 where: short stacking energy: -12.648 Base-Backbone interact. energy: -0.008 local terms energy: -29.327167 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: 2.953 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -41.561130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.561130 (E_RNA) where: Base-Base interactions energy: -8.891 where: short stacking energy: -8.968 Base-Backbone interact. energy: 0.041 local terms energy: -32.710872 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -6.657 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -42.512682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.512682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.512682 (E_RNA) where: Base-Base interactions energy: -7.253 where: short stacking energy: -7.253 Base-Backbone interact. energy: -0.122 local terms energy: -35.137650 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -54.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.835294 (E_RNA) where: Base-Base interactions energy: -15.352 where: short stacking energy: -10.658 Base-Backbone interact. energy: -0.182 local terms energy: -39.301738 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -54.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.388804 (E_RNA) where: Base-Base interactions energy: -10.420 where: short stacking energy: -10.420 Base-Backbone interact. energy: -0.095 local terms energy: -43.873630 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -7.569 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -51.206602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.206602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.206602 (E_RNA) where: Base-Base interactions energy: -12.636 where: short stacking energy: -12.636 Base-Backbone interact. energy: -0.002 local terms energy: -38.568651 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -49.131269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.131269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.131269 (E_RNA) where: Base-Base interactions energy: -17.576 where: short stacking energy: -14.808 Base-Backbone interact. energy: -0.000 local terms energy: -31.554904 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -8.620 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -42.075487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.075487 (E_RNA) where: Base-Base interactions energy: -11.814 where: short stacking energy: -11.814 Base-Backbone interact. energy: -0.001 local terms energy: -30.260781 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -44.708999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.708999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.708999 (E_RNA) where: Base-Base interactions energy: -11.405 where: short stacking energy: -11.405 Base-Backbone interact. energy: -0.123 local terms energy: -33.180361 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.475 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -43.165791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.165791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.165791 (E_RNA) where: Base-Base interactions energy: -15.906 where: short stacking energy: -11.924 Base-Backbone interact. energy: -0.007 local terms energy: -27.253041 where: bonds (distance) C4'-P energy: -6.617 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -41.983801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.983801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.983801 (E_RNA) where: Base-Base interactions energy: -12.544 where: short stacking energy: -10.687 Base-Backbone interact. energy: -0.112 local terms energy: -29.327195 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -41.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.422878 (E_RNA) where: Base-Base interactions energy: -7.501 where: short stacking energy: -7.501 Base-Backbone interact. energy: 1.140 local terms energy: -35.062307 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -43.826151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.826151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.826151 (E_RNA) where: Base-Base interactions energy: -7.456 where: short stacking energy: -6.220 Base-Backbone interact. energy: -0.137 local terms energy: -36.233158 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -55.317144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.317144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.317144 (E_RNA) where: Base-Base interactions energy: -17.806 where: short stacking energy: -12.242 Base-Backbone interact. energy: -0.076 local terms energy: -37.434300 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -48.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.757387 (E_RNA) where: Base-Base interactions energy: -13.499 where: short stacking energy: -8.933 Base-Backbone interact. energy: -0.026 local terms energy: -35.232303 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -54.481681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.481681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.481681 (E_RNA) where: Base-Base interactions energy: -14.885 where: short stacking energy: -14.885 Base-Backbone interact. energy: -0.000 local terms energy: -39.596667 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -45.959963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.959963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.959963 (E_RNA) where: Base-Base interactions energy: -11.810 where: short stacking energy: -11.810 Base-Backbone interact. energy: -0.007 local terms energy: -34.143257 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -4.607 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -46.442476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.442476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.442476 (E_RNA) where: Base-Base interactions energy: -13.628 where: short stacking energy: -11.677 Base-Backbone interact. energy: -0.144 local terms energy: -32.670663 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -43.243391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.243391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.243391 (E_RNA) where: Base-Base interactions energy: -16.622 where: short stacking energy: -10.477 Base-Backbone interact. energy: -0.072 local terms energy: -26.550178 where: bonds (distance) C4'-P energy: -5.407 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -43.731255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.731255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.731255 (E_RNA) where: Base-Base interactions energy: -11.347 where: short stacking energy: -7.504 Base-Backbone interact. energy: -0.152 local terms energy: -32.232576 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -6.320 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -42.444545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.444545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.444545 (E_RNA) where: Base-Base interactions energy: -9.801 where: short stacking energy: -9.801 Base-Backbone interact. energy: -0.986 local terms energy: -31.658185 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -44.912039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.912039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.912039 (E_RNA) where: Base-Base interactions energy: -11.998 where: short stacking energy: -11.998 Base-Backbone interact. energy: -0.004 local terms energy: -32.909423 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -7.729 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -5.891 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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -37.957326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.957326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.957326 (E_RNA) where: Base-Base interactions energy: -11.653 where: short stacking energy: -7.328 Base-Backbone interact. energy: 0.224 local terms energy: -26.528461 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -3.514 flat angles P-C4'-P energy: -1.171 tors. eta vs tors. theta energy: -2.633 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -54.544431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.544431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.544431 (E_RNA) where: Base-Base interactions energy: -14.962 where: short stacking energy: -14.962 Base-Backbone interact. energy: -0.000 local terms energy: -39.582019 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -54.859321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.859321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.859321 (E_RNA) where: Base-Base interactions energy: -17.611 where: short stacking energy: -12.947 Base-Backbone interact. energy: -0.108 local terms energy: -37.140912 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -55.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.405447 (E_RNA) where: Base-Base interactions energy: -15.449 where: short stacking energy: -11.918 Base-Backbone interact. energy: -0.024 local terms energy: -39.932099 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -45.706833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.706833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.706833 (E_RNA) where: Base-Base interactions energy: -14.531 where: short stacking energy: -14.531 Base-Backbone interact. energy: -0.403 local terms energy: -30.773340 where: bonds (distance) C4'-P energy: -5.852 bonds (distance) P-C4' energy: -9.401 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -45.771370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.771370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.771370 (E_RNA) where: Base-Base interactions energy: -12.957 where: short stacking energy: -9.413 Base-Backbone interact. energy: -0.281 local terms energy: -32.533017 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -0.165 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -43.479068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.479068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.479068 (E_RNA) where: Base-Base interactions energy: -10.260 where: short stacking energy: -6.796 Base-Backbone interact. energy: -0.056 local terms energy: -33.163154 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -47.976781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.976781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.976781 (E_RNA) where: Base-Base interactions energy: -13.899 where: short stacking energy: -13.899 Base-Backbone interact. energy: -0.035 local terms energy: -34.042831 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -4.245 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -40.900229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.900229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.900229 (E_RNA) where: Base-Base interactions energy: -9.167 where: short stacking energy: -6.794 Base-Backbone interact. energy: -0.010 local terms energy: -31.723562 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -42.124226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.124226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.124226 (E_RNA) where: Base-Base interactions energy: -12.679 where: short stacking energy: -12.679 Base-Backbone interact. energy: -0.710 local terms energy: -28.734553 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -1.184 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -38.022246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.022246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.022246 (E_RNA) where: Base-Base interactions energy: -5.731 where: short stacking energy: -5.731 Base-Backbone interact. energy: -0.154 local terms energy: -32.137591 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -50.755330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.755330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.755330 (E_RNA) where: Base-Base interactions energy: -12.115 where: short stacking energy: -12.115 Base-Backbone interact. energy: -0.111 local terms energy: -38.530019 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.100 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -53.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.993647 (E_RNA) where: Base-Base interactions energy: -16.077 where: short stacking energy: -15.403 Base-Backbone interact. energy: -0.013 local terms energy: -37.903873 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -49.685313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.685313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.685313 (E_RNA) where: Base-Base interactions energy: -13.193 where: short stacking energy: -10.905 Base-Backbone interact. energy: -0.193 local terms energy: -36.299993 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -47.588040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.588040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.588040 (E_RNA) where: Base-Base interactions energy: -14.536 where: short stacking energy: -14.536 Base-Backbone interact. energy: -0.160 local terms energy: -32.891605 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -44.193511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.193511 (E_RNA) where: Base-Base interactions energy: -7.614 where: short stacking energy: -7.614 Base-Backbone interact. energy: -0.685 local terms energy: -35.894592 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -44.518057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.518057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.518057 (E_RNA) where: Base-Base interactions energy: -14.249 where: short stacking energy: -13.563 Base-Backbone interact. energy: -0.128 local terms energy: -30.140482 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -43.247684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.247684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.247684 (E_RNA) where: Base-Base interactions energy: -14.703 where: short stacking energy: -14.970 Base-Backbone interact. energy: -0.088 local terms energy: -28.456627 where: bonds (distance) C4'-P energy: -5.690 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -5.273 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -40.421027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.421027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.421027 (E_RNA) where: Base-Base interactions energy: -12.594 where: short stacking energy: -12.199 Base-Backbone interact. energy: -0.060 local terms energy: -27.767123 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -6.260 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -6.787 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -39.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.357204 (E_RNA) where: Base-Base interactions energy: -10.471 where: short stacking energy: -10.471 Base-Backbone interact. energy: -0.001 local terms energy: -28.885470 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -6.703 flat angles C4'-P-C4' energy: -4.677 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -44.698903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.698903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.698903 (E_RNA) where: Base-Base interactions energy: -16.333 where: short stacking energy: -11.271 Base-Backbone interact. energy: -0.215 local terms energy: -28.150236 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -6.664 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -1.496 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: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -54.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.254229 (E_RNA) where: Base-Base interactions energy: -17.498 where: short stacking energy: -17.498 Base-Backbone interact. energy: -1.214 local terms energy: -35.542417 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -56.435703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.435703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.435703 (E_RNA) where: Base-Base interactions energy: -18.346 where: short stacking energy: -10.408 Base-Backbone interact. energy: -0.009 local terms energy: -38.081407 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -51.978540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.978540 (E_RNA) where: Base-Base interactions energy: -13.064 where: short stacking energy: -9.124 Base-Backbone interact. energy: -0.039 local terms energy: -38.875873 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -51.737854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.737854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.737854 (E_RNA) where: Base-Base interactions energy: -14.131 where: short stacking energy: -14.131 Base-Backbone interact. energy: -0.001 local terms energy: -37.605596 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -46.978308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.978308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.978308 (E_RNA) where: Base-Base interactions energy: -11.980 where: short stacking energy: -10.209 Base-Backbone interact. energy: -0.435 local terms energy: -34.563311 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -44.242877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.242877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.242877 (E_RNA) where: Base-Base interactions energy: -10.187 where: short stacking energy: -9.501 Base-Backbone interact. energy: -0.014 local terms energy: -34.042375 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -43.167458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.167458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.167458 (E_RNA) where: Base-Base interactions energy: -13.099 where: short stacking energy: -12.778 Base-Backbone interact. energy: -0.585 local terms energy: -29.483357 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -3.134 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -41.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.955095 (E_RNA) where: Base-Base interactions energy: -12.275 where: short stacking energy: -8.537 Base-Backbone interact. energy: 0.383 local terms energy: -30.062764 where: bonds (distance) C4'-P energy: -7.349 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -39.484794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.484794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.484794 (E_RNA) where: Base-Base interactions energy: -8.847 where: short stacking energy: -4.376 Base-Backbone interact. energy: -1.560 local terms energy: -29.077023 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -4.913 flat angles P-C4'-P energy: -6.046 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -37.428064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.428064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.428064 (E_RNA) where: Base-Base interactions energy: -7.795 where: short stacking energy: -6.868 Base-Backbone interact. energy: -0.123 local terms energy: -29.509833 where: bonds (distance) C4'-P energy: -6.289 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -53.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.507702 (E_RNA) where: Base-Base interactions energy: -15.481 where: short stacking energy: -15.481 Base-Backbone interact. energy: -0.022 local terms energy: -38.005423 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -50.458083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.458083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.458083 (E_RNA) where: Base-Base interactions energy: -13.478 where: short stacking energy: -9.424 Base-Backbone interact. energy: -0.074 local terms energy: -36.906324 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -1.411 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -51.368941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.368941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.368941 (E_RNA) where: Base-Base interactions energy: -12.653 where: short stacking energy: -12.453 Base-Backbone interact. energy: -0.004 local terms energy: -38.711886 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -47.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.054730 (E_RNA) where: Base-Base interactions energy: -12.978 where: short stacking energy: -7.847 Base-Backbone interact. energy: -0.089 local terms energy: -33.987778 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -44.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.719838 (E_RNA) where: Base-Base interactions energy: -10.211 where: short stacking energy: -8.423 Base-Backbone interact. energy: -0.112 local terms energy: -34.396179 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -5.609 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -4.255 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -41.536503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.536503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.536503 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -2.817 Base-Backbone interact. energy: -0.686 local terms energy: -33.362085 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -39.277976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.277976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.277976 (E_RNA) where: Base-Base interactions energy: -8.526 where: short stacking energy: -8.526 Base-Backbone interact. energy: -0.047 local terms energy: -30.705547 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -6.865 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -47.470529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.470529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.470529 (E_RNA) where: Base-Base interactions energy: -16.186 where: short stacking energy: -14.070 Base-Backbone interact. energy: -0.001 local terms energy: -31.283698 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.081 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -40.849947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.849947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.849947 (E_RNA) where: Base-Base interactions energy: -11.311 where: short stacking energy: -4.391 Base-Backbone interact. energy: -0.128 local terms energy: -29.410573 where: bonds (distance) C4'-P energy: -5.330 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -41.827072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.827072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.827072 (E_RNA) where: Base-Base interactions energy: -8.952 where: short stacking energy: -8.652 Base-Backbone interact. energy: -0.006 local terms energy: -32.868991 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -60.362530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.362530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.362530 (E_RNA) where: Base-Base interactions energy: -23.847 where: short stacking energy: -15.688 Base-Backbone interact. energy: -0.260 local terms energy: -36.256127 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -51.990598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.990598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.990598 (E_RNA) where: Base-Base interactions energy: -14.711 where: short stacking energy: -11.224 Base-Backbone interact. energy: -0.089 local terms energy: -37.191060 where: bonds (distance) C4'-P energy: -5.917 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -52.597614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.597614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.597614 (E_RNA) where: Base-Base interactions energy: -15.203 where: short stacking energy: -15.203 Base-Backbone interact. energy: -0.007 local terms energy: -37.387883 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -7.860 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -43.096449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.096449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.096449 (E_RNA) where: Base-Base interactions energy: -11.697 where: short stacking energy: -10.952 Base-Backbone interact. energy: -0.259 local terms energy: -31.139943 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -43.238248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.238248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.238248 (E_RNA) where: Base-Base interactions energy: -9.157 where: short stacking energy: -6.031 Base-Backbone interact. energy: -0.755 local terms energy: -33.325694 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -39.659113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.659113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.659113 (E_RNA) where: Base-Base interactions energy: -10.887 where: short stacking energy: -5.344 Base-Backbone interact. energy: -0.316 local terms energy: -28.456665 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -43.840462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.840462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.840462 (E_RNA) where: Base-Base interactions energy: -10.761 where: short stacking energy: -9.245 Base-Backbone interact. energy: -0.082 local terms energy: -32.998405 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -42.350786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.350786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.350786 (E_RNA) where: Base-Base interactions energy: -10.081 where: short stacking energy: -10.046 Base-Backbone interact. energy: -0.096 local terms energy: -32.173669 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -1.664 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -36.016845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.016845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.016845 (E_RNA) where: Base-Base interactions energy: -5.767 where: short stacking energy: -5.828 Base-Backbone interact. energy: -0.113 local terms energy: -30.137493 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: 3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -36.039780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.039780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.039780 (E_RNA) where: Base-Base interactions energy: -6.652 where: short stacking energy: -4.992 Base-Backbone interact. energy: -0.422 local terms energy: -28.965381 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -60.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.888438 (E_RNA) where: Base-Base interactions energy: -16.752 where: short stacking energy: -16.752 Base-Backbone interact. energy: -0.003 local terms energy: -44.134104 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -5.931 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -49.511048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.511048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.511048 (E_RNA) where: Base-Base interactions energy: -10.390 where: short stacking energy: -10.390 Base-Backbone interact. energy: -0.093 local terms energy: -39.028204 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -48.714235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.714235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.714235 (E_RNA) where: Base-Base interactions energy: -11.249 where: short stacking energy: -11.249 Base-Backbone interact. energy: -0.227 local terms energy: -37.237707 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -50.191913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.191913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.191913 (E_RNA) where: Base-Base interactions energy: -15.338 where: short stacking energy: -15.338 Base-Backbone interact. energy: -0.004 local terms energy: -34.850189 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -43.902245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.902245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.902245 (E_RNA) where: Base-Base interactions energy: -9.993 where: short stacking energy: -9.993 Base-Backbone interact. energy: -0.979 local terms energy: -32.930685 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.667 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -43.369689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.369689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.369689 (E_RNA) where: Base-Base interactions energy: -11.143 where: short stacking energy: -9.331 Base-Backbone interact. energy: -0.123 local terms energy: -32.104052 where: bonds (distance) C4'-P energy: -5.660 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -7.134 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -45.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.834097 (E_RNA) where: Base-Base interactions energy: -12.055 where: short stacking energy: -12.055 Base-Backbone interact. energy: -0.087 local terms energy: -33.692576 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -41.621689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.621689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.621689 (E_RNA) where: Base-Base interactions energy: -11.156 where: short stacking energy: -11.156 Base-Backbone interact. energy: -0.540 local terms energy: -29.925923 where: bonds (distance) C4'-P energy: -7.984 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -1.549 flat angles P-C4'-P energy: -8.823 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -46.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.242907 (E_RNA) where: Base-Base interactions energy: -13.026 where: short stacking energy: -13.026 Base-Backbone interact. energy: -0.089 local terms energy: -33.127989 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -5.466 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -40.273856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.273856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.273856 (E_RNA) where: Base-Base interactions energy: -6.385 where: short stacking energy: -6.114 Base-Backbone interact. energy: -0.006 local terms energy: -33.882139 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -0.886 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -53.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.641478 (E_RNA) where: Base-Base interactions energy: -15.974 where: short stacking energy: -15.974 Base-Backbone interact. energy: -0.477 local terms energy: -37.191226 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -46.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.725722 (E_RNA) where: Base-Base interactions energy: -11.761 where: short stacking energy: -11.761 Base-Backbone interact. energy: -0.011 local terms energy: -34.953671 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -9.173 flat angles P-C4'-P energy: -4.937 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -47.711354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.711354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.711354 (E_RNA) where: Base-Base interactions energy: -16.328 where: short stacking energy: -11.847 Base-Backbone interact. energy: -0.005 local terms energy: -31.378524 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -8.743 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -51.312693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.312693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.312693 (E_RNA) where: Base-Base interactions energy: -16.446 where: short stacking energy: -11.734 Base-Backbone interact. energy: -0.176 local terms energy: -34.690878 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -54.881930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.881930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.881930 (E_RNA) where: Base-Base interactions energy: -16.452 where: short stacking energy: -12.805 Base-Backbone interact. energy: -1.266 local terms energy: -37.164091 where: bonds (distance) C4'-P energy: -7.725 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -43.734840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.734840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.734840 (E_RNA) where: Base-Base interactions energy: -12.117 where: short stacking energy: -6.895 Base-Backbone interact. energy: -0.117 local terms energy: -31.501050 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: 1.382 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -38.876388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.876388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.876388 (E_RNA) where: Base-Base interactions energy: -5.580 where: short stacking energy: -5.580 Base-Backbone interact. energy: -0.195 local terms energy: -33.101551 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -6.311 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: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -42.587452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.587452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.587452 (E_RNA) where: Base-Base interactions energy: -5.919 where: short stacking energy: -5.919 Base-Backbone interact. energy: -0.002 local terms energy: -36.666740 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -41.245262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.245262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.245262 (E_RNA) where: Base-Base interactions energy: -13.058 where: short stacking energy: -11.948 Base-Backbone interact. energy: -0.040 local terms energy: -28.146751 where: bonds (distance) C4'-P energy: -7.620 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -38.439536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.439536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.439536 (E_RNA) where: Base-Base interactions energy: -10.346 where: short stacking energy: -10.346 Base-Backbone interact. energy: -0.168 local terms energy: -27.925934 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -8.015 flat angles C4'-P-C4' energy: -7.062 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: 0.180 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -57.880596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.880596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.880596 (E_RNA) where: Base-Base interactions energy: -19.758 where: short stacking energy: -16.121 Base-Backbone interact. energy: -0.114 local terms energy: -38.008200 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -3.101 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -52.578961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.578961 (E_RNA) where: Base-Base interactions energy: -16.368 where: short stacking energy: -12.654 Base-Backbone interact. energy: -0.063 local terms energy: -36.148471 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -52.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.253631 (E_RNA) where: Base-Base interactions energy: -15.378 where: short stacking energy: -15.378 Base-Backbone interact. energy: -0.118 local terms energy: -36.757294 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -50.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.002145 (E_RNA) where: Base-Base interactions energy: -13.194 where: short stacking energy: -12.859 Base-Backbone interact. energy: -0.008 local terms energy: -36.800562 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -7.175 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -46.561849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.561849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.561849 (E_RNA) where: Base-Base interactions energy: -17.318 where: short stacking energy: -11.153 Base-Backbone interact. energy: -0.082 local terms energy: -29.160970 where: bonds (distance) C4'-P energy: -4.187 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -8.707 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -44.099532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.099532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.099532 (E_RNA) where: Base-Base interactions energy: -14.017 where: short stacking energy: -14.017 Base-Backbone interact. energy: -0.088 local terms energy: -29.994996 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -4.597 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -42.840137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.840137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.840137 (E_RNA) where: Base-Base interactions energy: -12.747 where: short stacking energy: -12.747 Base-Backbone interact. energy: -0.059 local terms energy: -30.034389 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -41.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.578159 (E_RNA) where: Base-Base interactions energy: -10.144 where: short stacking energy: -9.872 Base-Backbone interact. energy: -0.033 local terms energy: -31.400531 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -4.148 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -36.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.838324 (E_RNA) where: Base-Base interactions energy: -6.705 where: short stacking energy: -6.705 Base-Backbone interact. energy: -0.008 local terms energy: -30.124426 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -37.739939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.739939 (E_RNA) where: Base-Base interactions energy: -9.694 where: short stacking energy: -9.694 Base-Backbone interact. energy: -0.154 local terms energy: -27.891959 where: bonds (distance) C4'-P energy: -7.533 bonds (distance) P-C4' energy: -9.206 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: 3.264 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -50.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.944292 (E_RNA) where: Base-Base interactions energy: -12.415 where: short stacking energy: -12.415 Base-Backbone interact. energy: -0.024 local terms energy: -38.504564 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -2.133 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: 72 Temperature: 0.950000 Total energy: -47.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.167185 (E_RNA) where: Base-Base interactions energy: -11.967 where: short stacking energy: -11.967 Base-Backbone interact. energy: -0.162 local terms energy: -35.038587 where: bonds (distance) C4'-P energy: -6.011 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -8.580 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -45.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.868341 (E_RNA) where: Base-Base interactions energy: -12.047 where: short stacking energy: -12.047 Base-Backbone interact. energy: -0.185 local terms energy: -33.636460 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -47.484166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.484166 (E_RNA) where: Base-Base interactions energy: -12.639 where: short stacking energy: -12.639 Base-Backbone interact. energy: -0.189 local terms energy: -34.656119 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -45.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.554292 (E_RNA) where: Base-Base interactions energy: -12.214 where: short stacking energy: -12.214 Base-Backbone interact. energy: -0.056 local terms energy: -33.284122 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -42.913950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.913950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.913950 (E_RNA) where: Base-Base interactions energy: -12.859 where: short stacking energy: -12.859 Base-Backbone interact. energy: -0.012 local terms energy: -30.042806 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -4.322 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -39.975201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.975201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.975201 (E_RNA) where: Base-Base interactions energy: -8.617 where: short stacking energy: -8.617 Base-Backbone interact. energy: 0.214 local terms energy: -31.571829 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -5.505 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: 2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -39.361363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.361363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.361363 (E_RNA) where: Base-Base interactions energy: -11.940 where: short stacking energy: -12.171 Base-Backbone interact. energy: -0.018 local terms energy: -27.403904 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -5.619 flat angles C4'-P-C4' energy: -4.406 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -38.496135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.496135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.496135 (E_RNA) where: Base-Base interactions energy: -5.806 where: short stacking energy: -5.091 Base-Backbone interact. energy: -0.325 local terms energy: -32.364306 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -45.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.165202 (E_RNA) where: Base-Base interactions energy: -10.458 where: short stacking energy: -10.150 Base-Backbone interact. energy: 0.266 local terms energy: -34.973647 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -6.462 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -52.500071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.500071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.500071 (E_RNA) where: Base-Base interactions energy: -11.749 where: short stacking energy: -12.149 Base-Backbone interact. energy: -0.070 local terms energy: -40.680185 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -4.767 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -53.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.589733 (E_RNA) where: Base-Base interactions energy: -14.749 where: short stacking energy: -14.749 Base-Backbone interact. energy: -0.108 local terms energy: -38.732424 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -49.872594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.872594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.872594 (E_RNA) where: Base-Base interactions energy: -11.611 where: short stacking energy: -11.611 Base-Backbone interact. energy: -0.020 local terms energy: -38.242238 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -45.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.827424 (E_RNA) where: Base-Base interactions energy: -14.482 where: short stacking energy: -11.886 Base-Backbone interact. energy: -0.016 local terms energy: -31.330261 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -47.451691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.451691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.451691 (E_RNA) where: Base-Base interactions energy: -12.982 where: short stacking energy: -12.982 Base-Backbone interact. energy: -0.841 local terms energy: -33.628240 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -7.383 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -47.643174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.643174 (E_RNA) where: Base-Base interactions energy: -12.351 where: short stacking energy: -12.351 Base-Backbone interact. energy: -0.178 local terms energy: -35.113704 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -39.833919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.833919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.833919 (E_RNA) where: Base-Base interactions energy: -6.804 where: short stacking energy: -6.804 Base-Backbone interact. energy: -0.013 local terms energy: -33.016925 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: 0.478 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -36.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.620128 (E_RNA) where: Base-Base interactions energy: -4.754 where: short stacking energy: -4.754 Base-Backbone interact. energy: -0.070 local terms energy: -31.796067 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -41.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.047371 (E_RNA) where: Base-Base interactions energy: -11.754 where: short stacking energy: -8.547 Base-Backbone interact. energy: 0.669 local terms energy: -29.961929 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -42.190550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.190550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.190550 (E_RNA) where: Base-Base interactions energy: -10.147 where: short stacking energy: -7.183 Base-Backbone interact. energy: -0.053 local terms energy: -31.990355 where: bonds (distance) C4'-P energy: -6.605 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -7.914 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: 74 Temperature: 0.900000 Total energy: -54.716677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.716677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.716677 (E_RNA) where: Base-Base interactions energy: -19.539 where: short stacking energy: -17.823 Base-Backbone interact. energy: -0.049 local terms energy: -35.129153 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -50.221499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.221499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.221499 (E_RNA) where: Base-Base interactions energy: -14.760 where: short stacking energy: -10.630 Base-Backbone interact. energy: -0.095 local terms energy: -35.366036 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -49.837645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.837645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.837645 (E_RNA) where: Base-Base interactions energy: -15.179 where: short stacking energy: -9.152 Base-Backbone interact. energy: -1.174 local terms energy: -33.483946 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -50.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.646607 (E_RNA) where: Base-Base interactions energy: -14.173 where: short stacking energy: -14.173 Base-Backbone interact. energy: -0.089 local terms energy: -36.384482 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -49.640236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.640236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.640236 (E_RNA) where: Base-Base interactions energy: -15.159 where: short stacking energy: -11.689 Base-Backbone interact. energy: -0.021 local terms energy: -34.460324 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -8.008 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -44.371262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.371262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.371262 (E_RNA) where: Base-Base interactions energy: -8.427 where: short stacking energy: -8.427 Base-Backbone interact. energy: -0.001 local terms energy: -35.943291 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -7.779 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -4.300 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -44.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.917465 (E_RNA) where: Base-Base interactions energy: -11.339 where: short stacking energy: -9.907 Base-Backbone interact. energy: -0.003 local terms energy: -33.575880 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -39.900260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.900260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.900260 (E_RNA) where: Base-Base interactions energy: -7.514 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.074 local terms energy: -32.311809 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -6.425 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -35.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.956111 (E_RNA) where: Base-Base interactions energy: -5.696 where: short stacking energy: -5.696 Base-Backbone interact. energy: 0.414 local terms energy: -30.674556 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -5.499 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -34.588025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.588025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.588025 (E_RNA) where: Base-Base interactions energy: -8.673 where: short stacking energy: -8.673 Base-Backbone interact. energy: -0.086 local terms energy: -25.829103 where: bonds (distance) C4'-P energy: -6.807 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -1.510 flat angles P-C4'-P energy: -7.324 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -49.220075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.220075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.220075 (E_RNA) where: Base-Base interactions energy: -10.125 where: short stacking energy: -10.125 Base-Backbone interact. energy: -0.077 local terms energy: -39.017190 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -57.529070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.529070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.529070 (E_RNA) where: Base-Base interactions energy: -11.039 where: short stacking energy: -11.039 Base-Backbone interact. energy: -0.000 local terms energy: -46.489862 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -53.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.087904 (E_RNA) where: Base-Base interactions energy: -19.362 where: short stacking energy: -13.121 Base-Backbone interact. energy: -0.111 local terms energy: -33.614898 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -46.780317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.780317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.780317 (E_RNA) where: Base-Base interactions energy: -13.408 where: short stacking energy: -8.632 Base-Backbone interact. energy: -0.031 local terms energy: -33.341043 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -44.593666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.593666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.593666 (E_RNA) where: Base-Base interactions energy: -9.280 where: short stacking energy: -5.261 Base-Backbone interact. energy: -0.017 local terms energy: -35.296866 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -43.776355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.776355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.776355 (E_RNA) where: Base-Base interactions energy: -11.711 where: short stacking energy: -7.628 Base-Backbone interact. energy: -0.033 local terms energy: -32.032519 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -42.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.219778 (E_RNA) where: Base-Base interactions energy: -10.333 where: short stacking energy: -10.333 Base-Backbone interact. energy: -0.095 local terms energy: -31.791176 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -2.379 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -41.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.300875 (E_RNA) where: Base-Base interactions energy: -11.393 where: short stacking energy: -5.403 Base-Backbone interact. energy: -0.186 local terms energy: -29.722151 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 0.902 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: 75 Temperature: 1.300000 Total energy: -35.233884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.233884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.233884 (E_RNA) where: Base-Base interactions energy: -7.217 where: short stacking energy: -6.370 Base-Backbone interact. energy: -0.010 local terms energy: -28.007347 where: bonds (distance) C4'-P energy: -4.435 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -35.835678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.835678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.835678 (E_RNA) where: Base-Base interactions energy: -5.938 where: short stacking energy: -5.938 Base-Backbone interact. energy: -0.106 local terms energy: -29.790975 where: bonds (distance) C4'-P energy: -6.980 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -51.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.225516 (E_RNA) where: Base-Base interactions energy: -13.338 where: short stacking energy: -13.338 Base-Backbone interact. energy: -0.249 local terms energy: -37.638423 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -53.609280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.609280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.609280 (E_RNA) where: Base-Base interactions energy: -13.175 where: short stacking energy: -10.274 Base-Backbone interact. energy: -1.179 local terms energy: -39.255464 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -3.964 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -50.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.870087 (E_RNA) where: Base-Base interactions energy: -15.181 where: short stacking energy: -15.181 Base-Backbone interact. energy: -0.019 local terms energy: -35.670058 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -4.284 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -47.557138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.557138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.557138 (E_RNA) where: Base-Base interactions energy: -8.062 where: short stacking energy: -8.062 Base-Backbone interact. energy: -0.265 local terms energy: -39.230646 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -44.072973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.072973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.072973 (E_RNA) where: Base-Base interactions energy: -18.463 where: short stacking energy: -7.598 Base-Backbone interact. energy: -0.006 local terms energy: -25.604258 where: bonds (distance) C4'-P energy: -5.685 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -41.397123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.397123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.397123 (E_RNA) where: Base-Base interactions energy: -9.226 where: short stacking energy: -7.335 Base-Backbone interact. energy: 0.873 local terms energy: -33.043311 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -40.445601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.445601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.445601 (E_RNA) where: Base-Base interactions energy: -8.182 where: short stacking energy: -8.189 Base-Backbone interact. energy: -0.166 local terms energy: -32.097119 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -46.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.345015 (E_RNA) where: Base-Base interactions energy: -7.740 where: short stacking energy: -7.740 Base-Backbone interact. energy: -0.091 local terms energy: -38.514160 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -9.193 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -36.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.069637 (E_RNA) where: Base-Base interactions energy: -6.160 where: short stacking energy: -4.886 Base-Backbone interact. energy: -0.010 local terms energy: -29.899213 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -5.089 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -40.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.409690 (E_RNA) where: Base-Base interactions energy: -13.282 where: short stacking energy: -10.363 Base-Backbone interact. energy: -0.012 local terms energy: -27.115926 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -1.087 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -53.038996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.038996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.038996 (E_RNA) where: Base-Base interactions energy: -14.778 where: short stacking energy: -14.456 Base-Backbone interact. energy: -0.008 local terms energy: -38.252793 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -51.824921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.824921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.824921 (E_RNA) where: Base-Base interactions energy: -12.477 where: short stacking energy: -12.477 Base-Backbone interact. energy: -0.085 local terms energy: -39.263344 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -3.448 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -52.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.802642 (E_RNA) where: Base-Base interactions energy: -23.646 where: short stacking energy: -16.687 Base-Backbone interact. energy: -0.118 local terms energy: -29.039030 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -4.077 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -53.814513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.814513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.814513 (E_RNA) where: Base-Base interactions energy: -15.956 where: short stacking energy: -12.152 Base-Backbone interact. energy: -0.044 local terms energy: -37.814242 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -41.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.638308 (E_RNA) where: Base-Base interactions energy: -7.280 where: short stacking energy: -7.280 Base-Backbone interact. energy: -0.215 local terms energy: -34.143958 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -41.026353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.026353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.026353 (E_RNA) where: Base-Base interactions energy: -13.982 where: short stacking energy: -11.161 Base-Backbone interact. energy: -0.139 local terms energy: -26.905749 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -46.071489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.071489 (E_RNA) where: Base-Base interactions energy: -11.042 where: short stacking energy: -7.173 Base-Backbone interact. energy: -0.005 local terms energy: -35.024457 where: bonds (distance) C4'-P energy: -7.383 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -40.629994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.629994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.629994 (E_RNA) where: Base-Base interactions energy: -13.477 where: short stacking energy: -10.698 Base-Backbone interact. energy: -0.147 local terms energy: -27.006158 where: bonds (distance) C4'-P energy: -7.839 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -1.274 tors. eta vs tors. theta energy: -0.177 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -37.940358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.940358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.940358 (E_RNA) where: Base-Base interactions energy: -8.508 where: short stacking energy: -8.273 Base-Backbone interact. energy: -0.073 local terms energy: -29.360159 where: bonds (distance) C4'-P energy: -5.632 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -41.547527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.547527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.547527 (E_RNA) where: Base-Base interactions energy: -6.779 where: short stacking energy: -6.779 Base-Backbone interact. energy: -0.003 local terms energy: -34.765288 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -55.910623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.910623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.910623 (E_RNA) where: Base-Base interactions energy: -16.368 where: short stacking energy: -14.808 Base-Backbone interact. energy: -0.004 local terms energy: -39.537868 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -3.719 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -56.130777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.130777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.130777 (E_RNA) where: Base-Base interactions energy: -14.280 where: short stacking energy: -13.107 Base-Backbone interact. energy: -0.018 local terms energy: -41.832658 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -47.832780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.832780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.832780 (E_RNA) where: Base-Base interactions energy: -18.801 where: short stacking energy: -18.348 Base-Backbone interact. energy: -0.058 local terms energy: -28.972892 where: bonds (distance) C4'-P energy: -5.474 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -4.677 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -49.974140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.974140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.974140 (E_RNA) where: Base-Base interactions energy: -16.075 where: short stacking energy: -14.326 Base-Backbone interact. energy: -0.004 local terms energy: -33.895272 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -44.752665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.752665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.752665 (E_RNA) where: Base-Base interactions energy: -10.916 where: short stacking energy: -10.916 Base-Backbone interact. energy: -0.119 local terms energy: -33.717880 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -47.616646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.616646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.616646 (E_RNA) where: Base-Base interactions energy: -16.887 where: short stacking energy: -16.619 Base-Backbone interact. energy: -0.120 local terms energy: -30.608886 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -8.001 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -5.940 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -43.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.139880 (E_RNA) where: Base-Base interactions energy: -12.164 where: short stacking energy: -9.554 Base-Backbone interact. energy: -0.937 local terms energy: -30.039034 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -35.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.389726 (E_RNA) where: Base-Base interactions energy: -5.464 where: short stacking energy: -5.464 Base-Backbone interact. energy: -0.101 local terms energy: -29.825124 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -42.047143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.047143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.047143 (E_RNA) where: Base-Base interactions energy: -12.614 where: short stacking energy: -9.619 Base-Backbone interact. energy: -0.007 local terms energy: -29.425525 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -3.799 flat angles C4'-P-C4' energy: -6.347 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -38.387534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.387534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.387534 (E_RNA) where: Base-Base interactions energy: -8.122 where: short stacking energy: -8.122 Base-Backbone interact. energy: -0.014 local terms energy: -30.251170 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -4.683 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -57.900852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.900852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.900852 (E_RNA) where: Base-Base interactions energy: -19.343 where: short stacking energy: -15.175 Base-Backbone interact. energy: -0.041 local terms energy: -38.516257 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -52.768317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.768317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.768317 (E_RNA) where: Base-Base interactions energy: -13.870 where: short stacking energy: -13.779 Base-Backbone interact. energy: -0.005 local terms energy: -38.893837 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -7.477 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -52.241096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.241096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.241096 (E_RNA) where: Base-Base interactions energy: -15.990 where: short stacking energy: -15.990 Base-Backbone interact. energy: -0.058 local terms energy: -36.192955 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -9.181 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -45.592075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.592075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.592075 (E_RNA) where: Base-Base interactions energy: -10.318 where: short stacking energy: -10.318 Base-Backbone interact. energy: -0.170 local terms energy: -35.103615 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -47.937634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.937634 (E_RNA) where: Base-Base interactions energy: -13.121 where: short stacking energy: -13.121 Base-Backbone interact. energy: -0.013 local terms energy: -34.803657 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -43.839400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.839400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.839400 (E_RNA) where: Base-Base interactions energy: -13.250 where: short stacking energy: -8.239 Base-Backbone interact. energy: -0.103 local terms energy: -30.486993 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -39.870728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.870728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.870728 (E_RNA) where: Base-Base interactions energy: -7.315 where: short stacking energy: -7.315 Base-Backbone interact. energy: 0.041 local terms energy: -32.596881 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -38.446158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.446158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.446158 (E_RNA) where: Base-Base interactions energy: -5.270 where: short stacking energy: -5.270 Base-Backbone interact. energy: -0.007 local terms energy: -33.169392 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -40.441324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.441324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.441324 (E_RNA) where: Base-Base interactions energy: -6.175 where: short stacking energy: -6.175 Base-Backbone interact. energy: -0.524 local terms energy: -33.741804 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -8.577 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -36.641004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.641004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.641004 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.086 local terms energy: -31.714193 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -54.546359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.546359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.546359 (E_RNA) where: Base-Base interactions energy: -15.495 where: short stacking energy: -15.495 Base-Backbone interact. energy: -0.100 local terms energy: -38.950573 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -46.371511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.371511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.371511 (E_RNA) where: Base-Base interactions energy: -11.941 where: short stacking energy: -11.941 Base-Backbone interact. energy: -0.006 local terms energy: -34.424175 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -55.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.126245 (E_RNA) where: Base-Base interactions energy: -17.364 where: short stacking energy: -12.567 Base-Backbone interact. energy: -0.108 local terms energy: -37.654539 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -39.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.128938 (E_RNA) where: Base-Base interactions energy: -10.999 where: short stacking energy: -6.990 Base-Backbone interact. energy: -0.008 local terms energy: -28.121124 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: 2.106 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -48.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.793108 (E_RNA) where: Base-Base interactions energy: -15.713 where: short stacking energy: -12.861 Base-Backbone interact. energy: -0.521 local terms energy: -32.558775 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -45.296803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.296803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.296803 (E_RNA) where: Base-Base interactions energy: -11.091 where: short stacking energy: -5.454 Base-Backbone interact. energy: -0.013 local terms energy: -34.192264 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -40.810840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.810840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.810840 (E_RNA) where: Base-Base interactions energy: -10.206 where: short stacking energy: -10.206 Base-Backbone interact. energy: -0.453 local terms energy: -30.151973 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -39.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.282485 (E_RNA) where: Base-Base interactions energy: -7.236 where: short stacking energy: -7.236 Base-Backbone interact. energy: -0.174 local terms energy: -31.873030 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: 1.534 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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -39.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.823003 (E_RNA) where: Base-Base interactions energy: -7.988 where: short stacking energy: -3.214 Base-Backbone interact. energy: -0.707 local terms energy: -31.128246 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -2.880 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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -34.312462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.312462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.312462 (E_RNA) where: Base-Base interactions energy: -5.245 where: short stacking energy: -1.263 Base-Backbone interact. energy: -0.172 local terms energy: -28.895445 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -52.960448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.960448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.960448 (E_RNA) where: Base-Base interactions energy: -18.177 where: short stacking energy: -16.113 Base-Backbone interact. energy: 0.045 local terms energy: -34.828349 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -50.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.397620 (E_RNA) where: Base-Base interactions energy: -20.006 where: short stacking energy: -12.768 Base-Backbone interact. energy: -0.610 local terms energy: -29.781864 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -2.312 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -44.895361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.895361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.895361 (E_RNA) where: Base-Base interactions energy: -7.663 where: short stacking energy: -7.663 Base-Backbone interact. energy: -0.194 local terms energy: -37.037967 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -50.236516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.236516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.236516 (E_RNA) where: Base-Base interactions energy: -14.405 where: short stacking energy: -14.405 Base-Backbone interact. energy: -0.067 local terms energy: -35.764258 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -49.506968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.506968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.506968 (E_RNA) where: Base-Base interactions energy: -13.189 where: short stacking energy: -13.189 Base-Backbone interact. energy: -0.013 local terms energy: -36.304809 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -41.043657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.043657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.043657 (E_RNA) where: Base-Base interactions energy: -10.572 where: short stacking energy: -10.572 Base-Backbone interact. energy: -0.241 local terms energy: -30.230903 where: bonds (distance) C4'-P energy: -7.114 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -5.199 flat angles P-C4'-P energy: -6.444 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -43.076042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.076042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.076042 (E_RNA) where: Base-Base interactions energy: -14.943 where: short stacking energy: -9.347 Base-Backbone interact. energy: 0.046 local terms energy: -28.179781 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -3.179 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -39.957022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.957022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.957022 (E_RNA) where: Base-Base interactions energy: -7.613 where: short stacking energy: -7.613 Base-Backbone interact. energy: -0.181 local terms energy: -32.162778 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -4.978 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -37.291086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.291086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.291086 (E_RNA) where: Base-Base interactions energy: -5.047 where: short stacking energy: -5.047 Base-Backbone interact. energy: -0.040 local terms energy: -32.204141 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -40.902436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.902436 (E_RNA) where: Base-Base interactions energy: -10.348 where: short stacking energy: -10.348 Base-Backbone interact. energy: -0.190 local terms energy: -30.364866 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -5.489 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -53.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.238852 (E_RNA) where: Base-Base interactions energy: -16.679 where: short stacking energy: -13.824 Base-Backbone interact. energy: -0.065 local terms energy: -36.494842 where: bonds (distance) C4'-P energy: -6.750 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -50.015891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.015891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.015891 (E_RNA) where: Base-Base interactions energy: -10.921 where: short stacking energy: -10.921 Base-Backbone interact. energy: -0.233 local terms energy: -38.861780 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -50.234023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.234023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.234023 (E_RNA) where: Base-Base interactions energy: -13.627 where: short stacking energy: -12.645 Base-Backbone interact. energy: -0.187 local terms energy: -36.419554 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -2.164 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: 82 Temperature: 1.050000 Total energy: -44.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.241046 (E_RNA) where: Base-Base interactions energy: -12.208 where: short stacking energy: -11.389 Base-Backbone interact. energy: -0.121 local terms energy: -31.911874 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.022 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -43.814046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.814046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.814046 (E_RNA) where: Base-Base interactions energy: -8.735 where: short stacking energy: -5.966 Base-Backbone interact. energy: -0.367 local terms energy: -34.711499 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -0.380 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -46.337720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.337720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.337720 (E_RNA) where: Base-Base interactions energy: -12.022 where: short stacking energy: -8.900 Base-Backbone interact. energy: -0.143 local terms energy: -34.173027 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -1.131 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -45.710044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.710044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.710044 (E_RNA) where: Base-Base interactions energy: -14.230 where: short stacking energy: -10.405 Base-Backbone interact. energy: -0.002 local terms energy: -31.478758 where: bonds (distance) C4'-P energy: -8.614 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -4.014 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -39.568612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.568612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.568612 (E_RNA) where: Base-Base interactions energy: -8.178 where: short stacking energy: -5.444 Base-Backbone interact. energy: -0.232 local terms energy: -31.158405 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -36.401344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.401344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.401344 (E_RNA) where: Base-Base interactions energy: -4.683 where: short stacking energy: -3.818 Base-Backbone interact. energy: -1.011 local terms energy: -30.707421 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -6.343 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -38.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.617931 (E_RNA) where: Base-Base interactions energy: -6.041 where: short stacking energy: -7.153 Base-Backbone interact. energy: -0.092 local terms energy: -32.485449 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -54.098038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.098038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.098038 (E_RNA) where: Base-Base interactions energy: -15.806 where: short stacking energy: -15.806 Base-Backbone interact. energy: -0.061 local terms energy: -38.231008 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -51.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.933772 (E_RNA) where: Base-Base interactions energy: -13.437 where: short stacking energy: -12.319 Base-Backbone interact. energy: -0.011 local terms energy: -38.485381 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -4.850 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -51.933363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.933363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.933363 (E_RNA) where: Base-Base interactions energy: -19.268 where: short stacking energy: -14.096 Base-Backbone interact. energy: -0.059 local terms energy: -32.606135 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -6.290 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -47.433938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.433938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.433938 (E_RNA) where: Base-Base interactions energy: -13.613 where: short stacking energy: -7.406 Base-Backbone interact. energy: -0.003 local terms energy: -33.817549 where: bonds (distance) C4'-P energy: -8.365 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -48.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.648851 (E_RNA) where: Base-Base interactions energy: -14.352 where: short stacking energy: -13.140 Base-Backbone interact. energy: -0.790 local terms energy: -33.507665 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -43.880917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.880917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.880917 (E_RNA) where: Base-Base interactions energy: -11.004 where: short stacking energy: -11.004 Base-Backbone interact. energy: -0.021 local terms energy: -32.855700 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -38.262645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.262645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.262645 (E_RNA) where: Base-Base interactions energy: -19.341 where: short stacking energy: -8.288 Base-Backbone interact. energy: -0.182 local terms energy: -18.739703 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -6.557 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: 3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -41.144807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.144807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.144807 (E_RNA) where: Base-Base interactions energy: -13.864 where: short stacking energy: -13.864 Base-Backbone interact. energy: -0.474 local terms energy: -26.807229 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -7.781 flat angles C4'-P-C4' energy: -3.936 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -38.175738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.175738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.175738 (E_RNA) where: Base-Base interactions energy: -13.675 where: short stacking energy: -11.602 Base-Backbone interact. energy: -0.085 local terms energy: -24.415621 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: 2.413 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -38.838472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.838472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.838472 (E_RNA) where: Base-Base interactions energy: -8.016 where: short stacking energy: -8.016 Base-Backbone interact. energy: -0.015 local terms energy: -30.806999 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -6.403 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -54.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.076303 (E_RNA) where: Base-Base interactions energy: -16.934 where: short stacking energy: -14.252 Base-Backbone interact. energy: -0.055 local terms energy: -37.087873 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -48.234037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.234037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.234037 (E_RNA) where: Base-Base interactions energy: -15.725 where: short stacking energy: -10.529 Base-Backbone interact. energy: -0.037 local terms energy: -32.472131 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -1.855 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -46.740385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.740385 (E_RNA) where: Base-Base interactions energy: -12.424 where: short stacking energy: -12.424 Base-Backbone interact. energy: -0.186 local terms energy: -34.130701 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -3.008 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -46.069066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.069066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.069066 (E_RNA) where: Base-Base interactions energy: -10.926 where: short stacking energy: -6.488 Base-Backbone interact. energy: -0.378 local terms energy: -34.764280 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -45.114590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.114590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.114590 (E_RNA) where: Base-Base interactions energy: -13.340 where: short stacking energy: -8.936 Base-Backbone interact. energy: -0.014 local terms energy: -31.760953 where: bonds (distance) C4'-P energy: -3.859 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -42.850480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.850480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.850480 (E_RNA) where: Base-Base interactions energy: -8.367 where: short stacking energy: -8.081 Base-Backbone interact. energy: -0.039 local terms energy: -34.444323 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -3.731 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -50.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.455254 (E_RNA) where: Base-Base interactions energy: -24.162 where: short stacking energy: -12.325 Base-Backbone interact. energy: -0.102 local terms energy: -26.191885 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -41.403321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.403321 (E_RNA) where: Base-Base interactions energy: -8.734 where: short stacking energy: -8.734 Base-Backbone interact. energy: 0.550 local terms energy: -33.219240 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -3.830 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: 84 Temperature: 1.300000 Total energy: -40.188126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.188126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.188126 (E_RNA) where: Base-Base interactions energy: -9.202 where: short stacking energy: -8.445 Base-Backbone interact. energy: -0.086 local terms energy: -30.900118 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -39.685550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.685550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.685550 (E_RNA) where: Base-Base interactions energy: -8.246 where: short stacking energy: -8.246 Base-Backbone interact. energy: -0.020 local terms energy: -31.419620 where: bonds (distance) C4'-P energy: -3.716 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -49.331378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.331378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.331378 (E_RNA) where: Base-Base interactions energy: -9.526 where: short stacking energy: -6.424 Base-Backbone interact. energy: -0.099 local terms energy: -39.706444 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -52.106029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.106029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.106029 (E_RNA) where: Base-Base interactions energy: -14.044 where: short stacking energy: -11.290 Base-Backbone interact. energy: -0.011 local terms energy: -38.051459 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -8.500 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -44.056335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.056335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.056335 (E_RNA) where: Base-Base interactions energy: -11.863 where: short stacking energy: -6.476 Base-Backbone interact. energy: 0.336 local terms energy: -32.529646 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -0.023 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -50.930615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.930615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.930615 (E_RNA) where: Base-Base interactions energy: -13.116 where: short stacking energy: -12.755 Base-Backbone interact. energy: -0.067 local terms energy: -37.747283 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -6.452 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -44.733848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.733848 (E_RNA) where: Base-Base interactions energy: -12.004 where: short stacking energy: -10.230 Base-Backbone interact. energy: -0.013 local terms energy: -32.717390 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -8.849 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -43.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.701430 (E_RNA) where: Base-Base interactions energy: -13.419 where: short stacking energy: -8.296 Base-Backbone interact. energy: -0.278 local terms energy: -30.004644 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -3.932 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -41.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.057003 (E_RNA) where: Base-Base interactions energy: -10.491 where: short stacking energy: -10.591 Base-Backbone interact. energy: -0.326 local terms energy: -30.240415 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -45.335643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.335643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.335643 (E_RNA) where: Base-Base interactions energy: -13.809 where: short stacking energy: -8.700 Base-Backbone interact. energy: -0.185 local terms energy: -31.341588 where: bonds (distance) C4'-P energy: -6.273 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -3.517 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -41.807380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.807380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.807380 (E_RNA) where: Base-Base interactions energy: -10.275 where: short stacking energy: -3.286 Base-Backbone interact. energy: -0.643 local terms energy: -30.889137 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -39.707051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.707051 (E_RNA) where: Base-Base interactions energy: -6.933 where: short stacking energy: -5.739 Base-Backbone interact. energy: -0.094 local terms energy: -32.680057 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -55.280839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.280839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.280839 (E_RNA) where: Base-Base interactions energy: -18.245 where: short stacking energy: -10.540 Base-Backbone interact. energy: -0.609 local terms energy: -36.427233 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -51.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.884321 (E_RNA) where: Base-Base interactions energy: -19.290 where: short stacking energy: -14.013 Base-Backbone interact. energy: 0.577 local terms energy: -33.171168 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -51.210980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.210980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.210980 (E_RNA) where: Base-Base interactions energy: -16.203 where: short stacking energy: -12.988 Base-Backbone interact. energy: -0.052 local terms energy: -34.956421 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -44.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.535745 (E_RNA) where: Base-Base interactions energy: -11.330 where: short stacking energy: -4.585 Base-Backbone interact. energy: 0.726 local terms energy: -33.931651 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -6.736 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -2.660 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -47.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.681203 (E_RNA) where: Base-Base interactions energy: -11.339 where: short stacking energy: -9.194 Base-Backbone interact. energy: -0.013 local terms energy: -36.329545 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -42.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.154495 (E_RNA) where: Base-Base interactions energy: -8.799 where: short stacking energy: -8.899 Base-Backbone interact. energy: -0.280 local terms energy: -33.075533 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -42.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.852995 (E_RNA) where: Base-Base interactions energy: -11.838 where: short stacking energy: -11.838 Base-Backbone interact. energy: -0.001 local terms energy: -31.013822 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -6.458 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -44.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.237740 (E_RNA) where: Base-Base interactions energy: -11.628 where: short stacking energy: -10.445 Base-Backbone interact. energy: -0.122 local terms energy: -32.488096 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: 1.248 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: 86 Temperature: 1.300000 Total energy: -45.150053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.150053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.150053 (E_RNA) where: Base-Base interactions energy: -12.734 where: short stacking energy: -12.734 Base-Backbone interact. energy: -0.100 local terms energy: -32.316323 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -6.870 flat angles C4'-P-C4' energy: -4.166 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -38.275087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.275087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.275087 (E_RNA) where: Base-Base interactions energy: -10.560 where: short stacking energy: -8.564 Base-Backbone interact. energy: -0.513 local terms energy: -27.201091 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -2.052 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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -55.208053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.208053 (E_RNA) where: Base-Base interactions energy: -15.668 where: short stacking energy: -15.016 Base-Backbone interact. energy: -0.086 local terms energy: -39.453349 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -4.038 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -50.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.606149 (E_RNA) where: Base-Base interactions energy: -16.424 where: short stacking energy: -10.660 Base-Backbone interact. energy: -0.217 local terms energy: -33.965086 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -59.145897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.145897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.145897 (E_RNA) where: Base-Base interactions energy: -19.113 where: short stacking energy: -15.060 Base-Backbone interact. energy: -0.025 local terms energy: -40.007628 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -50.057094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.057094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.057094 (E_RNA) where: Base-Base interactions energy: -15.495 where: short stacking energy: -15.495 Base-Backbone interact. energy: -0.014 local terms energy: -34.547816 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -45.127570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.127570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.127570 (E_RNA) where: Base-Base interactions energy: -13.355 where: short stacking energy: -12.386 Base-Backbone interact. energy: -0.056 local terms energy: -31.717204 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -41.849164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.849164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.849164 (E_RNA) where: Base-Base interactions energy: -9.916 where: short stacking energy: -9.916 Base-Backbone interact. energy: -0.003 local terms energy: -31.929875 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -2.356 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -45.882672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.882672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.882672 (E_RNA) where: Base-Base interactions energy: -14.339 where: short stacking energy: -8.944 Base-Backbone interact. energy: -0.006 local terms energy: -31.536860 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -48.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.474236 (E_RNA) where: Base-Base interactions energy: -19.116 where: short stacking energy: -12.594 Base-Backbone interact. energy: -0.075 local terms energy: -29.283486 where: bonds (distance) C4'-P energy: -5.325 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -2.246 tors. eta vs tors. theta energy: -2.269 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -39.208483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.208483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.208483 (E_RNA) where: Base-Base interactions energy: -9.447 where: short stacking energy: -8.034 Base-Backbone interact. energy: -0.078 local terms energy: -29.682856 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -35.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.958100 (E_RNA) where: Base-Base interactions energy: -8.296 where: short stacking energy: -6.960 Base-Backbone interact. energy: -0.048 local terms energy: -27.614694 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -4.403 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: 1.976 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: 88 Temperature: 0.900000 Total energy: -55.384439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.384439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.384439 (E_RNA) where: Base-Base interactions energy: -16.837 where: short stacking energy: -14.998 Base-Backbone interact. energy: -0.198 local terms energy: -38.349780 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -55.797926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.797926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.797926 (E_RNA) where: Base-Base interactions energy: -19.090 where: short stacking energy: -12.906 Base-Backbone interact. energy: -0.011 local terms energy: -36.697457 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -47.951833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.951833 (E_RNA) where: Base-Base interactions energy: -12.265 where: short stacking energy: -12.265 Base-Backbone interact. energy: -0.079 local terms energy: -35.607989 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -42.099214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.099214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.099214 (E_RNA) where: Base-Base interactions energy: -7.228 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.477 local terms energy: -34.394291 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -47.541255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.541255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.541255 (E_RNA) where: Base-Base interactions energy: -17.927 where: short stacking energy: -9.860 Base-Backbone interact. energy: -0.183 local terms energy: -29.430939 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -42.677249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.677249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.677249 (E_RNA) where: Base-Base interactions energy: -8.666 where: short stacking energy: -8.666 Base-Backbone interact. energy: -0.165 local terms energy: -33.846538 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -46.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.109358 (E_RNA) where: Base-Base interactions energy: -10.173 where: short stacking energy: -10.173 Base-Backbone interact. energy: -0.021 local terms energy: -35.915573 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -5.483 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -42.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.457819 (E_RNA) where: Base-Base interactions energy: -6.651 where: short stacking energy: -6.819 Base-Backbone interact. energy: -0.081 local terms energy: -35.725435 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -39.223633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.223633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.223633 (E_RNA) where: Base-Base interactions energy: -8.627 where: short stacking energy: -8.627 Base-Backbone interact. energy: 0.146 local terms energy: -30.742664 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -39.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.036599 (E_RNA) where: Base-Base interactions energy: -4.124 where: short stacking energy: -2.409 Base-Backbone interact. energy: -0.005 local terms energy: -34.907422 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -1.279 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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -51.309216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.309216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.309216 (E_RNA) where: Base-Base interactions energy: -19.441 where: short stacking energy: -9.853 Base-Backbone interact. energy: -0.106 local terms energy: -31.762428 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -50.055063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.055063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.055063 (E_RNA) where: Base-Base interactions energy: -16.784 where: short stacking energy: -16.784 Base-Backbone interact. energy: -0.009 local terms energy: -33.262577 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -4.954 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -1.037 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -52.535813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.535813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.535813 (E_RNA) where: Base-Base interactions energy: -15.110 where: short stacking energy: -13.213 Base-Backbone interact. energy: -0.105 local terms energy: -37.320820 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -47.247884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.247884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.247884 (E_RNA) where: Base-Base interactions energy: -13.946 where: short stacking energy: -11.725 Base-Backbone interact. energy: -0.151 local terms energy: -33.150974 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -48.852217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.852217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.852217 (E_RNA) where: Base-Base interactions energy: -17.521 where: short stacking energy: -12.968 Base-Backbone interact. energy: -0.060 local terms energy: -31.271782 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -1.250 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -45.240232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.240232 (E_RNA) where: Base-Base interactions energy: -11.865 where: short stacking energy: -11.865 Base-Backbone interact. energy: -0.055 local terms energy: -33.320787 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -7.216 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -45.746942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.746942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.746942 (E_RNA) where: Base-Base interactions energy: -12.461 where: short stacking energy: -12.075 Base-Backbone interact. energy: -0.133 local terms energy: -33.152721 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -6.748 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -43.729664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.729664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.729664 (E_RNA) where: Base-Base interactions energy: -12.328 where: short stacking energy: -12.328 Base-Backbone interact. energy: -0.138 local terms energy: -31.263743 where: bonds (distance) C4'-P energy: -7.176 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -2.352 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -39.904365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.904365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.904365 (E_RNA) where: Base-Base interactions energy: -9.375 where: short stacking energy: -9.911 Base-Backbone interact. energy: -0.669 local terms energy: -29.860342 where: bonds (distance) C4'-P energy: -6.870 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -41.472828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.472828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.472828 (E_RNA) where: Base-Base interactions energy: -8.439 where: short stacking energy: -8.701 Base-Backbone interact. energy: -0.059 local terms energy: -32.975638 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -1.053 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -54.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.087606 (E_RNA) where: Base-Base interactions energy: -16.572 where: short stacking energy: -16.572 Base-Backbone interact. energy: -0.021 local terms energy: -37.495038 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -50.882826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.882826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.882826 (E_RNA) where: Base-Base interactions energy: -16.653 where: short stacking energy: -14.722 Base-Backbone interact. energy: -0.101 local terms energy: -34.129329 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -5.484 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -49.003289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.003289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.003289 (E_RNA) where: Base-Base interactions energy: -15.204 where: short stacking energy: -15.204 Base-Backbone interact. energy: -0.144 local terms energy: -33.654736 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -43.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.844495 (E_RNA) where: Base-Base interactions energy: -10.854 where: short stacking energy: -7.941 Base-Backbone interact. energy: -0.020 local terms energy: -32.970438 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -2.751 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -45.842471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.842471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.842471 (E_RNA) where: Base-Base interactions energy: -11.073 where: short stacking energy: -10.095 Base-Backbone interact. energy: -0.008 local terms energy: -34.761767 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -42.262715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.262715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.262715 (E_RNA) where: Base-Base interactions energy: -8.026 where: short stacking energy: -8.026 Base-Backbone interact. energy: -0.017 local terms energy: -34.219764 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -46.205997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.205997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.205997 (E_RNA) where: Base-Base interactions energy: -10.757 where: short stacking energy: -5.629 Base-Backbone interact. energy: -0.046 local terms energy: -35.402388 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -8.261 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -44.391810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.391810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.391810 (E_RNA) where: Base-Base interactions energy: -9.843 where: short stacking energy: -9.843 Base-Backbone interact. energy: 0.265 local terms energy: -34.814186 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -5.509 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -39.275020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.275020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.275020 (E_RNA) where: Base-Base interactions energy: -7.560 where: short stacking energy: -7.560 Base-Backbone interact. energy: -0.043 local terms energy: -31.672004 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -36.783327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.783327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.783327 (E_RNA) where: Base-Base interactions energy: -7.367 where: short stacking energy: -7.367 Base-Backbone interact. energy: -0.280 local terms energy: -29.136129 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -50.107757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.107757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.107757 (E_RNA) where: Base-Base interactions energy: -14.168 where: short stacking energy: -9.042 Base-Backbone interact. energy: -1.439 local terms energy: -34.500772 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: 0.095 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -55.370848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.370848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.370848 (E_RNA) where: Base-Base interactions energy: -15.553 where: short stacking energy: -13.271 Base-Backbone interact. energy: -1.036 local terms energy: -38.781536 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -4.107 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -49.299317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.299317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.299317 (E_RNA) where: Base-Base interactions energy: -9.806 where: short stacking energy: -9.806 Base-Backbone interact. energy: -0.280 local terms energy: -39.213010 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -4.491 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -48.696783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.696783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.696783 (E_RNA) where: Base-Base interactions energy: -13.921 where: short stacking energy: -10.703 Base-Backbone interact. energy: -0.008 local terms energy: -34.767676 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -44.801814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.801814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.801814 (E_RNA) where: Base-Base interactions energy: -15.744 where: short stacking energy: -12.412 Base-Backbone interact. energy: -0.107 local terms energy: -28.951325 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -43.210416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.210416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.210416 (E_RNA) where: Base-Base interactions energy: -12.274 where: short stacking energy: -12.274 Base-Backbone interact. energy: -0.518 local terms energy: -30.417480 where: bonds (distance) C4'-P energy: -6.613 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -3.730 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -42.152167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.152167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.152167 (E_RNA) where: Base-Base interactions energy: -10.070 where: short stacking energy: -10.070 Base-Backbone interact. energy: -0.027 local terms energy: -32.054806 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -3.747 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -39.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.194462 (E_RNA) where: Base-Base interactions energy: -2.650 where: short stacking energy: -2.650 Base-Backbone interact. energy: -0.134 local terms energy: -36.410111 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -43.838991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.838991 (E_RNA) where: Base-Base interactions energy: -8.222 where: short stacking energy: -8.222 Base-Backbone interact. energy: -0.135 local terms energy: -35.481346 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -2.596 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -43.492641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.492641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.492641 (E_RNA) where: Base-Base interactions energy: -10.347 where: short stacking energy: -10.347 Base-Backbone interact. energy: -0.014 local terms energy: -33.130890 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -49.251347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.251347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.251347 (E_RNA) where: Base-Base interactions energy: -10.422 where: short stacking energy: -9.305 Base-Backbone interact. energy: -0.185 local terms energy: -38.643526 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -43.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.855886 (E_RNA) where: Base-Base interactions energy: -13.370 where: short stacking energy: -13.370 Base-Backbone interact. energy: -0.084 local terms energy: -30.402166 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -3.927 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -49.167892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.167892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.167892 (E_RNA) where: Base-Base interactions energy: -14.560 where: short stacking energy: -14.560 Base-Backbone interact. energy: 1.222 local terms energy: -35.830132 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -49.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.683713 (E_RNA) where: Base-Base interactions energy: -13.154 where: short stacking energy: -13.154 Base-Backbone interact. energy: -0.050 local terms energy: -36.479471 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -6.266 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -50.458070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.458070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.458070 (E_RNA) where: Base-Base interactions energy: -15.885 where: short stacking energy: -15.184 Base-Backbone interact. energy: -0.001 local terms energy: -34.571864 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -5.290 flat angles P-C4'-P energy: -5.427 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -51.216745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.216745 (E_RNA) where: Base-Base interactions energy: -14.776 where: short stacking energy: -12.016 Base-Backbone interact. energy: -1.419 local terms energy: -35.021593 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -39.294745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.294745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.294745 (E_RNA) where: Base-Base interactions energy: -4.848 where: short stacking energy: -4.848 Base-Backbone interact. energy: 0.430 local terms energy: -34.876451 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -4.610 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -38.100481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.100481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.100481 (E_RNA) where: Base-Base interactions energy: -8.298 where: short stacking energy: -8.298 Base-Backbone interact. energy: -0.068 local terms energy: -29.734740 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -0.609 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -34.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.365686 (E_RNA) where: Base-Base interactions energy: -7.618 where: short stacking energy: -5.520 Base-Backbone interact. energy: -0.231 local terms energy: -26.516792 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -4.927 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -38.386367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.386367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.386367 (E_RNA) where: Base-Base interactions energy: -7.088 where: short stacking energy: -7.088 Base-Backbone interact. energy: -0.035 local terms energy: -31.263397 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -49.393803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.393803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.393803 (E_RNA) where: Base-Base interactions energy: -10.271 where: short stacking energy: -10.271 Base-Backbone interact. energy: -0.052 local terms energy: -39.070262 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -55.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.807611 (E_RNA) where: Base-Base interactions energy: -14.898 where: short stacking energy: -14.898 Base-Backbone interact. energy: -0.124 local terms energy: -40.785348 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -49.944447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.944447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.944447 (E_RNA) where: Base-Base interactions energy: -13.187 where: short stacking energy: -13.187 Base-Backbone interact. energy: -0.015 local terms energy: -36.742155 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -6.313 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -49.634871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.634871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.634871 (E_RNA) where: Base-Base interactions energy: -11.477 where: short stacking energy: -9.264 Base-Backbone interact. energy: -0.009 local terms energy: -38.148057 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -44.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.229906 (E_RNA) where: Base-Base interactions energy: -10.598 where: short stacking energy: -10.598 Base-Backbone interact. energy: -0.320 local terms energy: -33.311062 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -40.994870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.994870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.994870 (E_RNA) where: Base-Base interactions energy: -10.514 where: short stacking energy: -6.053 Base-Backbone interact. energy: -0.538 local terms energy: -29.942996 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: -3.031 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -42.187005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.187005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.187005 (E_RNA) where: Base-Base interactions energy: -11.814 where: short stacking energy: -10.469 Base-Backbone interact. energy: -1.049 local terms energy: -29.323727 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -7.903 flat angles C4'-P-C4' energy: -9.068 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -39.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.149220 (E_RNA) where: Base-Base interactions energy: -7.502 where: short stacking energy: -7.486 Base-Backbone interact. energy: 1.135 local terms energy: -32.782141 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -37.621337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.621337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.621337 (E_RNA) where: Base-Base interactions energy: -11.104 where: short stacking energy: -9.525 Base-Backbone interact. energy: -0.055 local terms energy: -26.462329 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -3.019 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -38.798185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.798185 (E_RNA) where: Base-Base interactions energy: -9.924 where: short stacking energy: -9.368 Base-Backbone interact. energy: -0.272 local terms energy: -28.602558 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.821 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -55.786431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.786431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.786431 (E_RNA) where: Base-Base interactions energy: -19.081 where: short stacking energy: -16.458 Base-Backbone interact. energy: -0.188 local terms energy: -36.517458 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -46.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.200173 (E_RNA) where: Base-Base interactions energy: -8.671 where: short stacking energy: -6.791 Base-Backbone interact. energy: -0.180 local terms energy: -37.349793 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -47.843149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.843149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.843149 (E_RNA) where: Base-Base interactions energy: -12.661 where: short stacking energy: -12.661 Base-Backbone interact. energy: -0.111 local terms energy: -35.071184 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -2.178 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: 94 Temperature: 1.050000 Total energy: -45.162364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.162364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.162364 (E_RNA) where: Base-Base interactions energy: -10.189 where: short stacking energy: -10.189 Base-Backbone interact. energy: -0.001 local terms energy: -34.972411 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -45.315397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.315397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.315397 (E_RNA) where: Base-Base interactions energy: -11.427 where: short stacking energy: -11.427 Base-Backbone interact. energy: -0.031 local terms energy: -33.857785 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -43.601227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.601227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.601227 (E_RNA) where: Base-Base interactions energy: -12.684 where: short stacking energy: -10.941 Base-Backbone interact. energy: -0.023 local terms energy: -30.894039 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -42.710726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.710726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.710726 (E_RNA) where: Base-Base interactions energy: -9.190 where: short stacking energy: -4.956 Base-Backbone interact. energy: -0.056 local terms energy: -33.464921 where: bonds (distance) C4'-P energy: -6.703 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -39.444719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.444719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.444719 (E_RNA) where: Base-Base interactions energy: -11.947 where: short stacking energy: -11.947 Base-Backbone interact. energy: -0.317 local terms energy: -27.180898 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -36.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.810598 (E_RNA) where: Base-Base interactions energy: -8.363 where: short stacking energy: -8.454 Base-Backbone interact. energy: -0.100 local terms energy: -28.347339 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: 2.385 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -36.932724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.932724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.932724 (E_RNA) where: Base-Base interactions energy: -7.087 where: short stacking energy: -7.087 Base-Backbone interact. energy: 0.809 local terms energy: -30.654568 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -2.100 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -51.811106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.811106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.811106 (E_RNA) where: Base-Base interactions energy: -16.256 where: short stacking energy: -14.552 Base-Backbone interact. energy: -0.048 local terms energy: -35.507355 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -0.216 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -52.629622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.629622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.629622 (E_RNA) where: Base-Base interactions energy: -18.365 where: short stacking energy: -13.635 Base-Backbone interact. energy: -0.009 local terms energy: -34.255346 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -52.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.259386 (E_RNA) where: Base-Base interactions energy: -15.657 where: short stacking energy: -12.078 Base-Backbone interact. energy: -0.016 local terms energy: -36.585762 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -5.367 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -44.114831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.114831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.114831 (E_RNA) where: Base-Base interactions energy: -6.794 where: short stacking energy: -6.794 Base-Backbone interact. energy: -0.120 local terms energy: -37.201485 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -8.239 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -44.601304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.601304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.601304 (E_RNA) where: Base-Base interactions energy: -11.182 where: short stacking energy: -7.985 Base-Backbone interact. energy: -0.134 local terms energy: -33.285331 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -0.005 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -47.925231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.925231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.925231 (E_RNA) where: Base-Base interactions energy: -12.569 where: short stacking energy: -12.569 Base-Backbone interact. energy: -0.002 local terms energy: -35.353837 where: bonds (distance) C4'-P energy: -5.296 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -41.401685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.401685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.401685 (E_RNA) where: Base-Base interactions energy: -10.184 where: short stacking energy: -8.603 Base-Backbone interact. energy: 0.265 local terms energy: -31.483099 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -8.626 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -44.255478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.255478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.255478 (E_RNA) where: Base-Base interactions energy: -10.986 where: short stacking energy: -10.986 Base-Backbone interact. energy: 0.030 local terms energy: -33.299504 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -1.076 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -39.476116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.476116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.476116 (E_RNA) where: Base-Base interactions energy: -9.761 where: short stacking energy: -5.496 Base-Backbone interact. energy: -0.123 local terms energy: -29.592342 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -39.990583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.990583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.990583 (E_RNA) where: Base-Base interactions energy: -11.005 where: short stacking energy: -11.005 Base-Backbone interact. energy: -0.025 local terms energy: -28.960589 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -0.247 tors. eta vs tors. theta energy: -4.446 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -55.396387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.396387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.396387 (E_RNA) where: Base-Base interactions energy: -18.782 where: short stacking energy: -12.407 Base-Backbone interact. energy: -0.044 local terms energy: -36.570747 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -6.326 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -49.418320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.418320 (E_RNA) where: Base-Base interactions energy: -14.653 where: short stacking energy: -8.942 Base-Backbone interact. energy: -0.216 local terms energy: -34.548835 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -1.296 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -49.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.983631 (E_RNA) where: Base-Base interactions energy: -18.367 where: short stacking energy: -16.549 Base-Backbone interact. energy: -0.126 local terms energy: -31.490737 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -5.771 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -47.467678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.467678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.467678 (E_RNA) where: Base-Base interactions energy: -8.035 where: short stacking energy: -8.035 Base-Backbone interact. energy: -0.029 local terms energy: -39.403275 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -41.512530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.512530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.512530 (E_RNA) where: Base-Base interactions energy: -6.712 where: short stacking energy: -6.712 Base-Backbone interact. energy: -0.040 local terms energy: -34.759752 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -40.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.355774 (E_RNA) where: Base-Base interactions energy: -8.529 where: short stacking energy: -8.529 Base-Backbone interact. energy: -0.762 local terms energy: -31.064043 where: bonds (distance) C4'-P energy: -5.241 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -42.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.182793 (E_RNA) where: Base-Base interactions energy: -8.247 where: short stacking energy: -8.247 Base-Backbone interact. energy: -0.078 local terms energy: -33.857719 where: bonds (distance) C4'-P energy: -5.346 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -2.041 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -39.951623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.951623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.951623 (E_RNA) where: Base-Base interactions energy: -8.828 where: short stacking energy: -7.939 Base-Backbone interact. energy: -0.016 local terms energy: -31.108079 where: bonds (distance) C4'-P energy: -6.174 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -6.939 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -38.354919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.354919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.354919 (E_RNA) where: Base-Base interactions energy: -5.207 where: short stacking energy: -5.207 Base-Backbone interact. energy: -0.335 local terms energy: -32.812410 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -39.041714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.041714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.041714 (E_RNA) where: Base-Base interactions energy: -11.194 where: short stacking energy: -10.931 Base-Backbone interact. energy: -0.027 local terms energy: -27.820858 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -4.240 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -0.030 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -52.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.805117 (E_RNA) where: Base-Base interactions energy: -16.811 where: short stacking energy: -14.548 Base-Backbone interact. energy: -0.062 local terms energy: -35.932122 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -6.999 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -3.851 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -55.216804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.216804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.216804 (E_RNA) where: Base-Base interactions energy: -16.562 where: short stacking energy: -9.070 Base-Backbone interact. energy: -0.197 local terms energy: -38.457820 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -49.470455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.470455 (E_RNA) where: Base-Base interactions energy: -13.039 where: short stacking energy: -12.221 Base-Backbone interact. energy: -0.009 local terms energy: -36.422420 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -6.033 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -44.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.693426 (E_RNA) where: Base-Base interactions energy: -8.875 where: short stacking energy: -8.875 Base-Backbone interact. energy: -0.079 local terms energy: -35.739349 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -43.897223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.897223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.897223 (E_RNA) where: Base-Base interactions energy: -13.026 where: short stacking energy: -11.735 Base-Backbone interact. energy: -0.035 local terms energy: -30.835990 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -6.928 flat angles C4'-P-C4' energy: -5.149 flat angles P-C4'-P energy: -6.164 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -44.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.380951 (E_RNA) where: Base-Base interactions energy: -16.379 where: short stacking energy: -14.196 Base-Backbone interact. energy: 0.559 local terms energy: -28.560967 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -9.181 flat angles C4'-P-C4' energy: -5.321 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -0.095 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: 97 Temperature: 1.200000 Total energy: -42.225305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.225305 (E_RNA) where: Base-Base interactions energy: -9.209 where: short stacking energy: -8.467 Base-Backbone interact. energy: -0.201 local terms energy: -32.815376 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -8.306 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -38.943080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.943080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.943080 (E_RNA) where: Base-Base interactions energy: -8.087 where: short stacking energy: -8.087 Base-Backbone interact. energy: -0.081 local terms energy: -30.775565 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -2.564 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -39.028140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.028140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.028140 (E_RNA) where: Base-Base interactions energy: -9.745 where: short stacking energy: -10.253 Base-Backbone interact. energy: -0.004 local terms energy: -29.278619 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -40.427223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.427223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.427223 (E_RNA) where: Base-Base interactions energy: -9.202 where: short stacking energy: -9.202 Base-Backbone interact. energy: -0.077 local terms energy: -31.148794 where: bonds (distance) C4'-P energy: -4.812 bonds (distance) P-C4' energy: -7.901 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -53.172968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.172968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.172968 (E_RNA) where: Base-Base interactions energy: -14.841 where: short stacking energy: -14.841 Base-Backbone interact. energy: -0.024 local terms energy: -38.307961 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -8.390 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -52.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.260628 (E_RNA) where: Base-Base interactions energy: -14.933 where: short stacking energy: -12.885 Base-Backbone interact. energy: -0.000 local terms energy: -37.327505 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -47.801480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.801480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.801480 (E_RNA) where: Base-Base interactions energy: -11.877 where: short stacking energy: -11.820 Base-Backbone interact. energy: 0.905 local terms energy: -36.830129 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -2.795 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -46.960709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.960709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.960709 (E_RNA) where: Base-Base interactions energy: -13.628 where: short stacking energy: -13.435 Base-Backbone interact. energy: -0.056 local terms energy: -33.277001 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -50.574620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.574620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.574620 (E_RNA) where: Base-Base interactions energy: -15.387 where: short stacking energy: -13.287 Base-Backbone interact. energy: -0.073 local terms energy: -35.114713 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -44.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.695145 (E_RNA) where: Base-Base interactions energy: -5.960 where: short stacking energy: -5.960 Base-Backbone interact. energy: -0.196 local terms energy: -38.539710 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -43.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.976857 (E_RNA) where: Base-Base interactions energy: -6.353 where: short stacking energy: -6.653 Base-Backbone interact. energy: -0.010 local terms energy: -37.613462 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -3.784 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -40.402659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.402659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.402659 (E_RNA) where: Base-Base interactions energy: -16.062 where: short stacking energy: -11.935 Base-Backbone interact. energy: 1.297 local terms energy: -25.637836 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -2.663 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -43.363646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.363646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.363646 (E_RNA) where: Base-Base interactions energy: -10.436 where: short stacking energy: -10.436 Base-Backbone interact. energy: -0.005 local terms energy: -32.921816 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -4.184 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -39.168471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.168471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.168471 (E_RNA) where: Base-Base interactions energy: -10.443 where: short stacking energy: -10.443 Base-Backbone interact. energy: -0.017 local terms energy: -28.709156 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -7.980 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -1.226 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: 99 Temperature: 0.900000 Total energy: -51.207556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.207556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.207556 (E_RNA) where: Base-Base interactions energy: -16.652 where: short stacking energy: -14.282 Base-Backbone interact. energy: -0.058 local terms energy: -34.497196 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: 2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -54.394435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.394435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.394435 (E_RNA) where: Base-Base interactions energy: -15.333 where: short stacking energy: -13.190 Base-Backbone interact. energy: -0.103 local terms energy: -38.958618 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -47.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.357893 (E_RNA) where: Base-Base interactions energy: -13.211 where: short stacking energy: -13.211 Base-Backbone interact. energy: -0.002 local terms energy: -34.144857 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -49.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.891379 (E_RNA) where: Base-Base interactions energy: -16.548 where: short stacking energy: -16.548 Base-Backbone interact. energy: -0.040 local terms energy: -33.303232 where: bonds (distance) C4'-P energy: -8.860 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -4.895 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -45.772967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.772967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.772967 (E_RNA) where: Base-Base interactions energy: -9.662 where: short stacking energy: -9.662 Base-Backbone interact. energy: -0.052 local terms energy: -36.059067 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -46.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.227064 (E_RNA) where: Base-Base interactions energy: -8.095 where: short stacking energy: -8.095 Base-Backbone interact. energy: -0.065 local terms energy: -38.066985 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -45.108318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.108318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.108318 (E_RNA) where: Base-Base interactions energy: -7.228 where: short stacking energy: -6.392 Base-Backbone interact. energy: -0.052 local terms energy: -37.828026 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -46.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.011543 (E_RNA) where: Base-Base interactions energy: -12.835 where: short stacking energy: -12.835 Base-Backbone interact. energy: -0.073 local terms energy: -33.102635 where: bonds (distance) C4'-P energy: -7.736 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -1.570 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -35.895840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.895840 (E_RNA) where: Base-Base interactions energy: -9.601 where: short stacking energy: -9.601 Base-Backbone interact. energy: 1.851 local terms energy: -28.144979 where: bonds (distance) C4'-P energy: -6.290 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -36.459366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.459366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.459366 (E_RNA) where: Base-Base interactions energy: -4.904 where: short stacking energy: -4.904 Base-Backbone interact. energy: -0.126 local terms energy: -31.429596 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.848 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -49.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.792155 (E_RNA) where: Base-Base interactions energy: -14.789 where: short stacking energy: -11.440 Base-Backbone interact. energy: -0.142 local terms energy: -34.860715 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -53.630497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.630497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.630497 (E_RNA) where: Base-Base interactions energy: -15.557 where: short stacking energy: -11.401 Base-Backbone interact. energy: -0.078 local terms energy: -37.996219 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -48.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.834675 (E_RNA) where: Base-Base interactions energy: -14.697 where: short stacking energy: -12.133 Base-Backbone interact. energy: -0.085 local terms energy: -34.052674 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -48.519193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.519193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.519193 (E_RNA) where: Base-Base interactions energy: -23.584 where: short stacking energy: -15.371 Base-Backbone interact. energy: -0.171 local terms energy: -24.763546 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -42.165905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.165905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.165905 (E_RNA) where: Base-Base interactions energy: -6.850 where: short stacking energy: -3.000 Base-Backbone interact. energy: 0.348 local terms energy: -35.664106 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -0.541 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -41.406548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.406548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.406548 (E_RNA) where: Base-Base interactions energy: -12.974 where: short stacking energy: -12.974 Base-Backbone interact. energy: -0.097 local terms energy: -28.335279 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: 2.398 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -41.619080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.619080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.619080 (E_RNA) where: Base-Base interactions energy: -6.984 where: short stacking energy: -5.952 Base-Backbone interact. energy: -0.238 local terms energy: -34.397622 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -39.913881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.913881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.913881 (E_RNA) where: Base-Base interactions energy: -8.591 where: short stacking energy: -5.079 Base-Backbone interact. energy: -0.102 local terms energy: -31.221049 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -38.143935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.143935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.143935 (E_RNA) where: Base-Base interactions energy: -12.598 where: short stacking energy: -11.088 Base-Backbone interact. energy: -0.050 local terms energy: -25.495908 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -5.361 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -1.785 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -41.941778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.941778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.941778 (E_RNA) where: Base-Base interactions energy: -6.443 where: short stacking energy: -6.443 Base-Backbone interact. energy: -0.002 local terms energy: -35.496742 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 0.331 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -52.100134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.100134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.100134 (E_RNA) where: Base-Base interactions energy: -18.651 where: short stacking energy: -12.396 Base-Backbone interact. energy: -0.204 local terms energy: -33.245383 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -50.015480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.015480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.015480 (E_RNA) where: Base-Base interactions energy: -12.034 where: short stacking energy: -12.034 Base-Backbone interact. energy: 0.091 local terms energy: -38.072508 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -52.318391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.318391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.318391 (E_RNA) where: Base-Base interactions energy: -17.186 where: short stacking energy: -12.713 Base-Backbone interact. energy: -0.053 local terms energy: -35.078782 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -5.472 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -43.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.211220 (E_RNA) where: Base-Base interactions energy: -11.560 where: short stacking energy: -7.399 Base-Backbone interact. energy: -0.137 local terms energy: -31.513989 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -4.221 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -43.645470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.645470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.645470 (E_RNA) where: Base-Base interactions energy: -7.942 where: short stacking energy: -6.337 Base-Backbone interact. energy: -0.019 local terms energy: -35.683827 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -42.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.318923 (E_RNA) where: Base-Base interactions energy: -9.135 where: short stacking energy: -8.371 Base-Backbone interact. energy: 1.458 local terms energy: -34.641765 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -43.244171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.244171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.244171 (E_RNA) where: Base-Base interactions energy: -10.377 where: short stacking energy: -4.416 Base-Backbone interact. energy: -0.027 local terms energy: -32.840357 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -42.164151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.164151 (E_RNA) where: Base-Base interactions energy: -8.212 where: short stacking energy: -8.212 Base-Backbone interact. energy: -0.000 local terms energy: -33.951903 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -40.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.031307 (E_RNA) where: Base-Base interactions energy: -7.460 where: short stacking energy: -7.460 Base-Backbone interact. energy: -0.027 local terms energy: -32.544693 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -43.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.360677 (E_RNA) where: Base-Base interactions energy: -13.971 where: short stacking energy: -13.971 Base-Backbone interact. energy: -0.029 local terms energy: -29.360882 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -6.739 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -50.975472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.975472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.975472 (E_RNA) where: Base-Base interactions energy: -17.251 where: short stacking energy: -15.936 Base-Backbone interact. energy: -0.006 local terms energy: -33.719030 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -47.289116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.289116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.289116 (E_RNA) where: Base-Base interactions energy: -10.320 where: short stacking energy: -10.320 Base-Backbone interact. energy: -0.006 local terms energy: -36.962769 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -52.938058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.938058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.938058 (E_RNA) where: Base-Base interactions energy: -22.003 where: short stacking energy: -16.685 Base-Backbone interact. energy: -0.036 local terms energy: -30.899099 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -7.345 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: 0.261 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: 102 Temperature: 1.050000 Total energy: -48.111107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.111107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.111107 (E_RNA) where: Base-Base interactions energy: -11.904 where: short stacking energy: -7.896 Base-Backbone interact. energy: -0.065 local terms energy: -36.141239 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -45.731078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.731078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.731078 (E_RNA) where: Base-Base interactions energy: -9.396 where: short stacking energy: -7.218 Base-Backbone interact. energy: -0.001 local terms energy: -36.334104 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -44.752205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.752205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.752205 (E_RNA) where: Base-Base interactions energy: -9.524 where: short stacking energy: -9.524 Base-Backbone interact. energy: -1.236 local terms energy: -33.992721 where: bonds (distance) C4'-P energy: -7.014 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -45.093676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.093676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.093676 (E_RNA) where: Base-Base interactions energy: -15.805 where: short stacking energy: -9.816 Base-Backbone interact. energy: -0.035 local terms energy: -29.253159 where: bonds (distance) C4'-P energy: -5.657 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -0.106 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -40.040285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.040285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.040285 (E_RNA) where: Base-Base interactions energy: -7.819 where: short stacking energy: -7.388 Base-Backbone interact. energy: -0.019 local terms energy: -32.202410 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -6.131 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -38.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.818914 (E_RNA) where: Base-Base interactions energy: -6.270 where: short stacking energy: -6.270 Base-Backbone interact. energy: -0.016 local terms energy: -32.533329 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: 1.657 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: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -45.835572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.835572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.835572 (E_RNA) where: Base-Base interactions energy: -14.268 where: short stacking energy: -8.827 Base-Backbone interact. energy: -0.263 local terms energy: -31.304941 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -7.726 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -52.413337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.413337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.413337 (E_RNA) where: Base-Base interactions energy: -19.889 where: short stacking energy: -15.879 Base-Backbone interact. energy: -0.099 local terms energy: -32.425108 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -44.686169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.686169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.686169 (E_RNA) where: Base-Base interactions energy: -14.346 where: short stacking energy: -14.346 Base-Backbone interact. energy: -0.147 local terms energy: -30.192584 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -6.648 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -48.134076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.134076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.134076 (E_RNA) where: Base-Base interactions energy: -15.284 where: short stacking energy: -12.936 Base-Backbone interact. energy: -0.031 local terms energy: -32.818361 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -47.095390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.095390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.095390 (E_RNA) where: Base-Base interactions energy: -11.942 where: short stacking energy: -11.942 Base-Backbone interact. energy: -0.194 local terms energy: -34.959016 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -40.629842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.629842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.629842 (E_RNA) where: Base-Base interactions energy: -10.762 where: short stacking energy: -6.770 Base-Backbone interact. energy: -0.261 local terms energy: -29.606922 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: 2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -40.454635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.454635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.454635 (E_RNA) where: Base-Base interactions energy: -8.989 where: short stacking energy: -8.989 Base-Backbone interact. energy: -0.016 local terms energy: -31.449384 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -4.892 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -41.711909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.711909 (E_RNA) where: Base-Base interactions energy: -11.313 where: short stacking energy: -9.703 Base-Backbone interact. energy: -0.061 local terms energy: -30.338485 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -41.596926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.596926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.596926 (E_RNA) where: Base-Base interactions energy: -9.020 where: short stacking energy: -9.020 Base-Backbone interact. energy: -0.177 local terms energy: -32.399711 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -8.608 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 2.290 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -41.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.770053 (E_RNA) where: Base-Base interactions energy: -9.743 where: short stacking energy: -9.743 Base-Backbone interact. energy: -0.090 local terms energy: -31.937303 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -2.196 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -40.767495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.767495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.767495 (E_RNA) where: Base-Base interactions energy: -7.394 where: short stacking energy: -6.624 Base-Backbone interact. energy: -1.172 local terms energy: -32.201594 where: bonds (distance) C4'-P energy: -6.820 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -57.030202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.030202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.030202 (E_RNA) where: Base-Base interactions energy: -15.898 where: short stacking energy: -15.898 Base-Backbone interact. energy: -0.045 local terms energy: -41.086416 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -48.756997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.756997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.756997 (E_RNA) where: Base-Base interactions energy: -13.112 where: short stacking energy: -10.532 Base-Backbone interact. energy: 0.307 local terms energy: -35.951999 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -49.288492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.288492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.288492 (E_RNA) where: Base-Base interactions energy: -12.803 where: short stacking energy: -12.202 Base-Backbone interact. energy: 0.362 local terms energy: -36.847436 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -49.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.391480 (E_RNA) where: Base-Base interactions energy: -13.609 where: short stacking energy: -13.609 Base-Backbone interact. energy: -0.004 local terms energy: -35.778892 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -42.057320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.057320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.057320 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.077 local terms energy: -31.803317 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -5.626 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -45.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.294519 (E_RNA) where: Base-Base interactions energy: -7.326 where: short stacking energy: -7.326 Base-Backbone interact. energy: -0.855 local terms energy: -37.113793 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -40.771031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.771031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.771031 (E_RNA) where: Base-Base interactions energy: -6.655 where: short stacking energy: -6.655 Base-Backbone interact. energy: -0.027 local terms energy: -34.088937 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -38.595616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.595616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.595616 (E_RNA) where: Base-Base interactions energy: -5.982 where: short stacking energy: -5.982 Base-Backbone interact. energy: -1.675 local terms energy: -30.939048 where: bonds (distance) C4'-P energy: -6.920 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -38.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.065905 (E_RNA) where: Base-Base interactions energy: -9.156 where: short stacking energy: -9.156 Base-Backbone interact. energy: -0.080 local terms energy: -28.829694 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -6.742 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -39.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.781051 (E_RNA) where: Base-Base interactions energy: -7.557 where: short stacking energy: -7.557 Base-Backbone interact. energy: -0.148 local terms energy: -32.075727 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -52.064312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.064312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.064312 (E_RNA) where: Base-Base interactions energy: -15.124 where: short stacking energy: -15.124 Base-Backbone interact. energy: -0.015 local terms energy: -36.925643 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -0.862 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -52.171637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.171637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.171637 (E_RNA) where: Base-Base interactions energy: -12.449 where: short stacking energy: -8.926 Base-Backbone interact. energy: -0.259 local terms energy: -39.464237 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -51.635321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.635321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.635321 (E_RNA) where: Base-Base interactions energy: -12.353 where: short stacking energy: -8.517 Base-Backbone interact. energy: -0.051 local terms energy: -39.231480 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -45.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.130060 (E_RNA) where: Base-Base interactions energy: -12.355 where: short stacking energy: -7.135 Base-Backbone interact. energy: 0.623 local terms energy: -33.398063 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -50.035982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.035982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.035982 (E_RNA) where: Base-Base interactions energy: -19.261 where: short stacking energy: -15.345 Base-Backbone interact. energy: -0.004 local terms energy: -30.770647 where: bonds (distance) C4'-P energy: -5.637 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -43.137062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.137062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.137062 (E_RNA) where: Base-Base interactions energy: -11.861 where: short stacking energy: -11.861 Base-Backbone interact. energy: -0.128 local terms energy: -31.148481 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -6.198 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -38.122691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.122691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.122691 (E_RNA) where: Base-Base interactions energy: -8.283 where: short stacking energy: -6.682 Base-Backbone interact. energy: -0.019 local terms energy: -29.821074 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -3.215 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -3.310 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -43.205086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.205086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.205086 (E_RNA) where: Base-Base interactions energy: -11.284 where: short stacking energy: -11.284 Base-Backbone interact. energy: -0.021 local terms energy: -31.899370 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -46.407289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.407289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.407289 (E_RNA) where: Base-Base interactions energy: -15.650 where: short stacking energy: -15.650 Base-Backbone interact. energy: -0.312 local terms energy: -30.445878 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -36.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.883411 (E_RNA) where: Base-Base interactions energy: -8.650 where: short stacking energy: -7.564 Base-Backbone interact. energy: -0.003 local terms energy: -28.230797 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -2.808 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -55.890505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.890505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.890505 (E_RNA) where: Base-Base interactions energy: -22.251 where: short stacking energy: -14.219 Base-Backbone interact. energy: -0.173 local terms energy: -33.467364 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -46.186567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.186567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.186567 (E_RNA) where: Base-Base interactions energy: -9.441 where: short stacking energy: -9.441 Base-Backbone interact. energy: -0.020 local terms energy: -36.725407 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -47.266030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.266030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.266030 (E_RNA) where: Base-Base interactions energy: -13.946 where: short stacking energy: -12.451 Base-Backbone interact. energy: -0.136 local terms energy: -33.183291 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: 0.968 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -50.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.098791 (E_RNA) where: Base-Base interactions energy: -13.931 where: short stacking energy: -13.931 Base-Backbone interact. energy: 0.012 local terms energy: -36.179821 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -3.949 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -47.351673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.351673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.351673 (E_RNA) where: Base-Base interactions energy: -9.131 where: short stacking energy: -9.131 Base-Backbone interact. energy: -0.003 local terms energy: -38.217509 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -46.414512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.414512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.414512 (E_RNA) where: Base-Base interactions energy: -16.614 where: short stacking energy: -11.982 Base-Backbone interact. energy: -0.136 local terms energy: -29.664832 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -7.687 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -43.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.827927 (E_RNA) where: Base-Base interactions energy: -8.713 where: short stacking energy: -8.713 Base-Backbone interact. energy: -0.413 local terms energy: -34.701184 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -39.601421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.601421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.601421 (E_RNA) where: Base-Base interactions energy: -8.768 where: short stacking energy: -7.694 Base-Backbone interact. energy: -0.076 local terms energy: -30.757978 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -6.579 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -39.025028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.025028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.025028 (E_RNA) where: Base-Base interactions energy: -6.776 where: short stacking energy: -7.476 Base-Backbone interact. energy: -0.195 local terms energy: -32.054103 where: bonds (distance) C4'-P energy: -6.895 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -37.365770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.365770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.365770 (E_RNA) where: Base-Base interactions energy: -9.250 where: short stacking energy: -9.250 Base-Backbone interact. energy: -0.500 local terms energy: -27.615051 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -4.446 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -53.354255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.354255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.354255 (E_RNA) where: Base-Base interactions energy: -16.867 where: short stacking energy: -11.475 Base-Backbone interact. energy: -0.873 local terms energy: -35.613719 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -55.523878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.523878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.523878 (E_RNA) where: Base-Base interactions energy: -15.241 where: short stacking energy: -15.241 Base-Backbone interact. energy: -0.051 local terms energy: -40.232322 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -53.472517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.472517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.472517 (E_RNA) where: Base-Base interactions energy: -19.096 where: short stacking energy: -14.648 Base-Backbone interact. energy: -0.555 local terms energy: -33.821485 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -50.995049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.995049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.995049 (E_RNA) where: Base-Base interactions energy: -11.194 where: short stacking energy: -11.194 Base-Backbone interact. energy: -0.010 local terms energy: -39.791188 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -45.639922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.639922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.639922 (E_RNA) where: Base-Base interactions energy: -11.925 where: short stacking energy: -10.551 Base-Backbone interact. energy: -0.084 local terms energy: -33.631083 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -44.935962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.935962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.935962 (E_RNA) where: Base-Base interactions energy: -13.257 where: short stacking energy: -10.188 Base-Backbone interact. energy: -0.214 local terms energy: -31.465164 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -6.630 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -46.825513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.825513 (E_RNA) where: Base-Base interactions energy: -8.756 where: short stacking energy: -8.864 Base-Backbone interact. energy: -0.921 local terms energy: -37.148268 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -44.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.308294 (E_RNA) where: Base-Base interactions energy: -7.069 where: short stacking energy: -5.432 Base-Backbone interact. energy: -0.269 local terms energy: -36.970961 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -38.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.192524 (E_RNA) where: Base-Base interactions energy: -6.001 where: short stacking energy: -3.900 Base-Backbone interact. energy: 0.165 local terms energy: -32.357466 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -36.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.168091 (E_RNA) where: Base-Base interactions energy: -0.497 where: short stacking energy: -0.497 Base-Backbone interact. energy: -0.204 local terms energy: -35.467150 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -51.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.565745 (E_RNA) where: Base-Base interactions energy: -13.126 where: short stacking energy: -12.381 Base-Backbone interact. energy: -0.022 local terms energy: -38.418077 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -5.428 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -51.620215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.620215 (E_RNA) where: Base-Base interactions energy: -16.102 where: short stacking energy: -16.102 Base-Backbone interact. energy: -0.057 local terms energy: -35.461900 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -47.352085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.352085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.352085 (E_RNA) where: Base-Base interactions energy: -18.337 where: short stacking energy: -8.674 Base-Backbone interact. energy: -1.001 local terms energy: -28.013827 where: bonds (distance) C4'-P energy: -6.199 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -2.042 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -48.339855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.339855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.339855 (E_RNA) where: Base-Base interactions energy: -9.877 where: short stacking energy: -9.877 Base-Backbone interact. energy: -0.756 local terms energy: -37.707079 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -45.872283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.872283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.872283 (E_RNA) where: Base-Base interactions energy: -17.185 where: short stacking energy: -10.586 Base-Backbone interact. energy: -0.085 local terms energy: -28.602035 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -7.782 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -0.388 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -44.032178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.032178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.032178 (E_RNA) where: Base-Base interactions energy: -11.745 where: short stacking energy: -3.750 Base-Backbone interact. energy: -0.223 local terms energy: -32.064452 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -41.306527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.306527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.306527 (E_RNA) where: Base-Base interactions energy: -13.097 where: short stacking energy: -9.894 Base-Backbone interact. energy: -0.110 local terms energy: -28.099315 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -44.072131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.072131 (E_RNA) where: Base-Base interactions energy: -9.786 where: short stacking energy: -8.758 Base-Backbone interact. energy: -0.094 local terms energy: -34.192417 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -43.506972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.506972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.506972 (E_RNA) where: Base-Base interactions energy: -10.189 where: short stacking energy: -10.189 Base-Backbone interact. energy: -0.062 local terms energy: -33.256100 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: 0.815 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -42.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.432563 (E_RNA) where: Base-Base interactions energy: -6.051 where: short stacking energy: -6.051 Base-Backbone interact. energy: -0.066 local terms energy: -36.315815 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -50.338070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.338070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.338070 (E_RNA) where: Base-Base interactions energy: -16.259 where: short stacking energy: -10.324 Base-Backbone interact. energy: -0.361 local terms energy: -33.718418 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -45.202255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.202255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.202255 (E_RNA) where: Base-Base interactions energy: -14.862 where: short stacking energy: -11.800 Base-Backbone interact. energy: -0.080 local terms energy: -30.260819 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -53.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.891918 (E_RNA) where: Base-Base interactions energy: -19.730 where: short stacking energy: -10.449 Base-Backbone interact. energy: 1.057 local terms energy: -35.219424 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -4.820 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -46.256683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.256683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.256683 (E_RNA) where: Base-Base interactions energy: -8.573 where: short stacking energy: -8.573 Base-Backbone interact. energy: -0.129 local terms energy: -37.554892 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: 0.287 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -44.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.693979 (E_RNA) where: Base-Base interactions energy: -8.436 where: short stacking energy: -8.436 Base-Backbone interact. energy: -0.038 local terms energy: -36.220253 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -7.767 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -41.644413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.644413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.644413 (E_RNA) where: Base-Base interactions energy: -13.073 where: short stacking energy: -13.073 Base-Backbone interact. energy: -0.040 local terms energy: -28.530971 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -37.566764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.566764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.566764 (E_RNA) where: Base-Base interactions energy: -7.326 where: short stacking energy: -7.326 Base-Backbone interact. energy: 0.130 local terms energy: -30.370820 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -38.359344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.359344 (E_RNA) where: Base-Base interactions energy: -6.922 where: short stacking energy: -6.922 Base-Backbone interact. energy: -0.112 local terms energy: -31.325523 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -5.302 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -45.863573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.863573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.863573 (E_RNA) where: Base-Base interactions energy: -13.635 where: short stacking energy: -9.525 Base-Backbone interact. energy: -0.536 local terms energy: -31.692163 where: bonds (distance) C4'-P energy: -7.706 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -6.188 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -45.350779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.350779 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.021 local terms energy: -34.148883 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -50.940404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.940404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.940404 (E_RNA) where: Base-Base interactions energy: -13.498 where: short stacking energy: -11.369 Base-Backbone interact. energy: -0.006 local terms energy: -37.436236 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -49.650227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.650227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.650227 (E_RNA) where: Base-Base interactions energy: -16.224 where: short stacking energy: -13.413 Base-Backbone interact. energy: -0.127 local terms energy: -33.298942 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -51.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.370274 (E_RNA) where: Base-Base interactions energy: -16.422 where: short stacking energy: -8.374 Base-Backbone interact. energy: -0.044 local terms energy: -34.904962 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -8.188 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -50.317738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.317738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.317738 (E_RNA) where: Base-Base interactions energy: -12.197 where: short stacking energy: -8.657 Base-Backbone interact. energy: -0.002 local terms energy: -38.118592 where: bonds (distance) C4'-P energy: -6.083 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -4.408 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -47.859199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.859199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.859199 (E_RNA) where: Base-Base interactions energy: -10.685 where: short stacking energy: -10.794 Base-Backbone interact. energy: -0.803 local terms energy: -36.370831 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -6.617 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -50.227753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.227753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.227753 (E_RNA) where: Base-Base interactions energy: -23.393 where: short stacking energy: -15.836 Base-Backbone interact. energy: -0.091 local terms energy: -26.744267 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -2.043 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -46.478876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.478876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.478876 (E_RNA) where: Base-Base interactions energy: -15.555 where: short stacking energy: -13.158 Base-Backbone interact. energy: -0.004 local terms energy: -30.919099 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -4.545 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -38.018673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.018673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.018673 (E_RNA) where: Base-Base interactions energy: -7.439 where: short stacking energy: -7.439 Base-Backbone interact. energy: -0.016 local terms energy: -30.563955 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -0.758 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -40.850571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.850571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.850571 (E_RNA) where: Base-Base interactions energy: -14.171 where: short stacking energy: -11.128 Base-Backbone interact. energy: -0.142 local terms energy: -26.537914 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -38.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.235850 (E_RNA) where: Base-Base interactions energy: -6.130 where: short stacking energy: -6.130 Base-Backbone interact. energy: -0.033 local terms energy: -32.073178 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -58.536125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.536125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.536125 (E_RNA) where: Base-Base interactions energy: -25.718 where: short stacking energy: -9.251 Base-Backbone interact. energy: 0.082 local terms energy: -32.900093 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -52.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.985433 (E_RNA) where: Base-Base interactions energy: -16.077 where: short stacking energy: -16.077 Base-Backbone interact. energy: -0.019 local terms energy: -36.888728 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -2.668 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -49.785675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.785675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.785675 (E_RNA) where: Base-Base interactions energy: -12.804 where: short stacking energy: -8.132 Base-Backbone interact. energy: -0.099 local terms energy: -36.882179 where: bonds (distance) C4'-P energy: -7.771 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -47.272521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.272521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.272521 (E_RNA) where: Base-Base interactions energy: -15.566 where: short stacking energy: -13.953 Base-Backbone interact. energy: -0.043 local terms energy: -31.663519 where: bonds (distance) C4'-P energy: -4.583 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -4.661 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -5.323 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -46.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.285149 (E_RNA) where: Base-Base interactions energy: -11.564 where: short stacking energy: -11.564 Base-Backbone interact. energy: -0.137 local terms energy: -34.583737 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -4.215 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -44.427153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.427153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.427153 (E_RNA) where: Base-Base interactions energy: -8.799 where: short stacking energy: -8.799 Base-Backbone interact. energy: -0.039 local terms energy: -35.588625 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -43.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.913480 (E_RNA) where: Base-Base interactions energy: -8.643 where: short stacking energy: -8.643 Base-Backbone interact. energy: -0.069 local terms energy: -35.200935 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -0.144 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -41.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.583856 (E_RNA) where: Base-Base interactions energy: -8.355 where: short stacking energy: -8.355 Base-Backbone interact. energy: -0.000 local terms energy: -33.228818 where: bonds (distance) C4'-P energy: -7.192 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -1.130 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -37.569253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.569253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.569253 (E_RNA) where: Base-Base interactions energy: -9.527 where: short stacking energy: -3.273 Base-Backbone interact. energy: -1.521 local terms energy: -26.520912 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: 1.699 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -41.730115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.730115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.730115 (E_RNA) where: Base-Base interactions energy: -10.116 where: short stacking energy: -10.116 Base-Backbone interact. energy: -0.175 local terms energy: -31.439186 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -51.233541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.233541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.233541 (E_RNA) where: Base-Base interactions energy: -14.461 where: short stacking energy: -13.625 Base-Backbone interact. energy: -0.439 local terms energy: -36.332630 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -7.179 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -53.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.538801 (E_RNA) where: Base-Base interactions energy: -13.999 where: short stacking energy: -13.999 Base-Backbone interact. energy: -0.003 local terms energy: -39.536533 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -50.361007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.361007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.361007 (E_RNA) where: Base-Base interactions energy: -14.094 where: short stacking energy: -11.990 Base-Backbone interact. energy: -0.010 local terms energy: -36.257380 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -3.629 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -51.561819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.561819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.561819 (E_RNA) where: Base-Base interactions energy: -17.044 where: short stacking energy: -13.099 Base-Backbone interact. energy: -0.026 local terms energy: -34.492231 where: bonds (distance) C4'-P energy: -6.463 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -5.918 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -5.168 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -48.462215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.462215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.462215 (E_RNA) where: Base-Base interactions energy: -15.812 where: short stacking energy: -15.812 Base-Backbone interact. energy: -0.002 local terms energy: -32.649135 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -4.551 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -43.068176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.068176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.068176 (E_RNA) where: Base-Base interactions energy: -7.834 where: short stacking energy: -7.834 Base-Backbone interact. energy: -0.123 local terms energy: -35.111887 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -43.549881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.549881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.549881 (E_RNA) where: Base-Base interactions energy: -11.985 where: short stacking energy: -10.731 Base-Backbone interact. energy: 0.744 local terms energy: -32.308735 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -38.994200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.994200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.994200 (E_RNA) where: Base-Base interactions energy: -9.096 where: short stacking energy: -7.349 Base-Backbone interact. energy: -0.800 local terms energy: -29.097783 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: 2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -36.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.982298 (E_RNA) where: Base-Base interactions energy: -8.528 where: short stacking energy: -5.461 Base-Backbone interact. energy: -0.291 local terms energy: -28.163346 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: 2.459 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -38.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.752281 (E_RNA) where: Base-Base interactions energy: -7.209 where: short stacking energy: -7.426 Base-Backbone interact. energy: -0.163 local terms energy: -31.380475 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -57.062169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.062169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.062169 (E_RNA) where: Base-Base interactions energy: -19.806 where: short stacking energy: -13.538 Base-Backbone interact. energy: -1.560 local terms energy: -35.695296 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -8.972 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -51.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.410359 (E_RNA) where: Base-Base interactions energy: -13.224 where: short stacking energy: -13.224 Base-Backbone interact. energy: -0.048 local terms energy: -38.138581 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -49.389266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.389266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.389266 (E_RNA) where: Base-Base interactions energy: -11.965 where: short stacking energy: -11.965 Base-Backbone interact. energy: -0.000 local terms energy: -37.423895 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -48.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.091741 (E_RNA) where: Base-Base interactions energy: -17.115 where: short stacking energy: -12.980 Base-Backbone interact. energy: -0.022 local terms energy: -30.954030 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -5.552 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -42.052100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.052100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.052100 (E_RNA) where: Base-Base interactions energy: -8.500 where: short stacking energy: -8.500 Base-Backbone interact. energy: -0.018 local terms energy: -33.534490 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -1.606 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -42.577326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.577326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.577326 (E_RNA) where: Base-Base interactions energy: -10.242 where: short stacking energy: -4.856 Base-Backbone interact. energy: 0.001 local terms energy: -32.336239 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -44.566926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.566926 (E_RNA) where: Base-Base interactions energy: -9.637 where: short stacking energy: -9.637 Base-Backbone interact. energy: -0.010 local terms energy: -34.919919 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -44.130210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.130210 (E_RNA) where: Base-Base interactions energy: -11.755 where: short stacking energy: -11.755 Base-Backbone interact. energy: -0.832 local terms energy: -31.543009 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -36.598586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.598586 (E_RNA) where: Base-Base interactions energy: -6.779 where: short stacking energy: -6.779 Base-Backbone interact. energy: -0.108 local terms energy: -29.711980 where: bonds (distance) C4'-P energy: -5.557 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: 1.243 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -36.360829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.360829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.360829 (E_RNA) where: Base-Base interactions energy: -7.311 where: short stacking energy: -7.311 Base-Backbone interact. energy: -0.041 local terms energy: -29.009584 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -60.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.922174 (E_RNA) where: Base-Base interactions energy: -20.533 where: short stacking energy: -15.882 Base-Backbone interact. energy: -0.080 local terms energy: -40.309512 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -54.160729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.160729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.160729 (E_RNA) where: Base-Base interactions energy: -14.651 where: short stacking energy: -14.154 Base-Backbone interact. energy: -0.001 local terms energy: -39.508377 where: bonds (distance) C4'-P energy: -6.757 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -49.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.427239 (E_RNA) where: Base-Base interactions energy: -15.871 where: short stacking energy: -12.708 Base-Backbone interact. energy: -0.054 local terms energy: -33.502482 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -44.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.435676 (E_RNA) where: Base-Base interactions energy: -8.472 where: short stacking energy: -8.472 Base-Backbone interact. energy: -0.068 local terms energy: -35.895383 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -6.367 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: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -44.094933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.094933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.094933 (E_RNA) where: Base-Base interactions energy: -12.888 where: short stacking energy: -12.888 Base-Backbone interact. energy: -0.323 local terms energy: -30.883952 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -7.592 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -44.480994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.480994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.480994 (E_RNA) where: Base-Base interactions energy: -12.515 where: short stacking energy: -9.620 Base-Backbone interact. energy: -0.166 local terms energy: -31.800578 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -7.686 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -42.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.117349 (E_RNA) where: Base-Base interactions energy: -4.069 where: short stacking energy: -3.944 Base-Backbone interact. energy: -0.044 local terms energy: -38.004555 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -40.627923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.627923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.627923 (E_RNA) where: Base-Base interactions energy: -4.354 where: short stacking energy: -3.032 Base-Backbone interact. energy: -0.005 local terms energy: -36.268381 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.270 flat angles P-C4'-P energy: -6.671 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -34.637473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.637473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.637473 (E_RNA) where: Base-Base interactions energy: -6.637 where: short stacking energy: -6.637 Base-Backbone interact. energy: -0.534 local terms energy: -27.466157 where: bonds (distance) C4'-P energy: -4.625 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -38.420124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.420124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.420124 (E_RNA) where: Base-Base interactions energy: -9.145 where: short stacking energy: -9.345 Base-Backbone interact. energy: -0.336 local terms energy: -28.938973 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -4.431 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -55.135433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.135433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.135433 (E_RNA) where: Base-Base interactions energy: -17.828 where: short stacking energy: -14.090 Base-Backbone interact. energy: -0.269 local terms energy: -37.039257 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -49.180216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.180216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.180216 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -10.924 Base-Backbone interact. energy: -0.271 local terms energy: -36.487945 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -52.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.705727 (E_RNA) where: Base-Base interactions energy: -15.836 where: short stacking energy: -11.323 Base-Backbone interact. energy: -0.289 local terms energy: -36.581627 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -3.128 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -47.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.178246 (E_RNA) where: Base-Base interactions energy: -15.290 where: short stacking energy: -13.340 Base-Backbone interact. energy: -0.053 local terms energy: -31.835016 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -50.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.695177 (E_RNA) where: Base-Base interactions energy: -19.416 where: short stacking energy: -12.200 Base-Backbone interact. energy: -0.170 local terms energy: -31.108893 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -43.220638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.220638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.220638 (E_RNA) where: Base-Base interactions energy: -10.074 where: short stacking energy: -10.074 Base-Backbone interact. energy: -0.000 local terms energy: -33.146208 where: bonds (distance) C4'-P energy: -7.134 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -1.416 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -41.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.029170 (E_RNA) where: Base-Base interactions energy: -9.049 where: short stacking energy: -9.049 Base-Backbone interact. energy: -0.390 local terms energy: -31.589904 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -40.988709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.988709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.988709 (E_RNA) where: Base-Base interactions energy: -13.225 where: short stacking energy: -8.501 Base-Backbone interact. energy: -0.166 local terms energy: -27.597767 where: bonds (distance) C4'-P energy: -4.966 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -41.430550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.430550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.430550 (E_RNA) where: Base-Base interactions energy: -8.369 where: short stacking energy: -7.515 Base-Backbone interact. energy: -0.091 local terms energy: -32.969767 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -40.063431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.063431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.063431 (E_RNA) where: Base-Base interactions energy: -5.654 where: short stacking energy: -5.654 Base-Backbone interact. energy: -0.284 local terms energy: -34.125968 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -53.417709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.417709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.417709 (E_RNA) where: Base-Base interactions energy: -19.163 where: short stacking energy: -14.565 Base-Backbone interact. energy: -0.061 local terms energy: -34.193600 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -4.308 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -55.149790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.149790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.149790 (E_RNA) where: Base-Base interactions energy: -15.678 where: short stacking energy: -15.678 Base-Backbone interact. energy: -0.021 local terms energy: -39.450281 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -50.589152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.589152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.589152 (E_RNA) where: Base-Base interactions energy: -15.386 where: short stacking energy: -15.386 Base-Backbone interact. energy: 0.040 local terms energy: -35.243301 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -4.574 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -50.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.835746 (E_RNA) where: Base-Base interactions energy: -14.234 where: short stacking energy: -10.542 Base-Backbone interact. energy: -0.033 local terms energy: -36.569037 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -51.576378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.576378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.576378 (E_RNA) where: Base-Base interactions energy: -15.794 where: short stacking energy: -15.794 Base-Backbone interact. energy: -0.000 local terms energy: -35.782420 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -5.415 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -51.851978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.851978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.851978 (E_RNA) where: Base-Base interactions energy: -19.289 where: short stacking energy: -13.812 Base-Backbone interact. energy: -1.339 local terms energy: -31.224930 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -9.182 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -37.553039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.553039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.553039 (E_RNA) where: Base-Base interactions energy: -11.202 where: short stacking energy: -11.202 Base-Backbone interact. energy: -0.391 local terms energy: -25.960136 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -6.737 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -39.900382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.900382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.900382 (E_RNA) where: Base-Base interactions energy: -9.174 where: short stacking energy: -3.480 Base-Backbone interact. energy: -0.022 local terms energy: -30.703798 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -40.775356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.775356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.775356 (E_RNA) where: Base-Base interactions energy: -6.786 where: short stacking energy: -6.786 Base-Backbone interact. energy: -0.026 local terms energy: -33.963684 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -39.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.720093 (E_RNA) where: Base-Base interactions energy: -14.934 where: short stacking energy: -14.443 Base-Backbone interact. energy: -0.030 local terms energy: -24.756231 where: bonds (distance) C4'-P energy: -4.519 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -57.401773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.401773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.401773 (E_RNA) where: Base-Base interactions energy: -16.861 where: short stacking energy: -14.757 Base-Backbone interact. energy: -0.003 local terms energy: -40.537222 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -5.670 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -52.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.790248 (E_RNA) where: Base-Base interactions energy: -16.663 where: short stacking energy: -11.834 Base-Backbone interact. energy: -0.084 local terms energy: -36.043285 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -50.590219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.590219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.590219 (E_RNA) where: Base-Base interactions energy: -14.833 where: short stacking energy: -14.945 Base-Backbone interact. energy: -0.058 local terms energy: -35.699144 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -2.513 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -50.793398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.793398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.793398 (E_RNA) where: Base-Base interactions energy: -18.831 where: short stacking energy: -16.184 Base-Backbone interact. energy: -1.046 local terms energy: -30.916492 where: bonds (distance) C4'-P energy: -7.076 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -43.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.882731 (E_RNA) where: Base-Base interactions energy: -9.445 where: short stacking energy: -4.615 Base-Backbone interact. energy: -0.036 local terms energy: -34.401704 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -0.756 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -39.090117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.090117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.090117 (E_RNA) where: Base-Base interactions energy: -8.395 where: short stacking energy: -8.519 Base-Backbone interact. energy: -0.076 local terms energy: -30.619601 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -5.726 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -42.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.477053 (E_RNA) where: Base-Base interactions energy: -12.983 where: short stacking energy: -10.972 Base-Backbone interact. energy: -0.007 local terms energy: -29.487256 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -4.641 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -42.034651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.034651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.034651 (E_RNA) where: Base-Base interactions energy: -11.600 where: short stacking energy: -8.409 Base-Backbone interact. energy: -0.059 local terms energy: -30.376189 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: 2.227 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: 117 Temperature: 1.300000 Total energy: -43.229170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.229170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.229170 (E_RNA) where: Base-Base interactions energy: -12.127 where: short stacking energy: -11.963 Base-Backbone interact. energy: -0.002 local terms energy: -31.100080 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -35.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.248650 (E_RNA) where: Base-Base interactions energy: -6.042 where: short stacking energy: -4.094 Base-Backbone interact. energy: -0.149 local terms energy: -29.056937 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -55.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.857330 (E_RNA) where: Base-Base interactions energy: -13.839 where: short stacking energy: -11.906 Base-Backbone interact. energy: -0.466 local terms energy: -41.552340 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -49.324495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.324495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.324495 (E_RNA) where: Base-Base interactions energy: -13.935 where: short stacking energy: -12.341 Base-Backbone interact. energy: -0.634 local terms energy: -34.755315 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -55.236295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.236295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.236295 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -17.548 Base-Backbone interact. energy: 0.199 local terms energy: -30.190929 where: bonds (distance) C4'-P energy: -6.307 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -49.889506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.889506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.889506 (E_RNA) where: Base-Base interactions energy: -16.621 where: short stacking energy: -16.621 Base-Backbone interact. energy: -0.078 local terms energy: -33.189941 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -52.331314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.331314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.331314 (E_RNA) where: Base-Base interactions energy: -15.232 where: short stacking energy: -15.232 Base-Backbone interact. energy: -0.000 local terms energy: -37.098780 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -45.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.203927 (E_RNA) where: Base-Base interactions energy: -7.671 where: short stacking energy: -7.671 Base-Backbone interact. energy: -0.166 local terms energy: -37.367221 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -45.085973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.085973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.085973 (E_RNA) where: Base-Base interactions energy: -19.850 where: short stacking energy: -14.706 Base-Backbone interact. energy: 0.542 local terms energy: -25.778222 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -7.110 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -45.249628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.249628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.249628 (E_RNA) where: Base-Base interactions energy: -11.398 where: short stacking energy: -11.398 Base-Backbone interact. energy: 0.029 local terms energy: -33.880655 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -40.116260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.116260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.116260 (E_RNA) where: Base-Base interactions energy: -8.077 where: short stacking energy: -8.077 Base-Backbone interact. energy: -0.034 local terms energy: -32.005645 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -8.479 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -40.452937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.452937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.452937 (E_RNA) where: Base-Base interactions energy: -11.535 where: short stacking energy: -11.535 Base-Backbone interact. energy: 1.070 local terms energy: -29.988311 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -52.018323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.018323 (E_RNA) where: Base-Base interactions energy: -18.452 where: short stacking energy: -14.451 Base-Backbone interact. energy: -0.188 local terms energy: -33.379034 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -52.545551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.545551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.545551 (E_RNA) where: Base-Base interactions energy: -16.019 where: short stacking energy: -16.419 Base-Backbone interact. energy: -0.041 local terms energy: -36.485724 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -51.841787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.841787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.841787 (E_RNA) where: Base-Base interactions energy: -10.967 where: short stacking energy: -6.761 Base-Backbone interact. energy: -0.113 local terms energy: -40.761679 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -47.402652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.402652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.402652 (E_RNA) where: Base-Base interactions energy: -8.518 where: short stacking energy: -8.517 Base-Backbone interact. energy: -0.001 local terms energy: -38.883490 where: bonds (distance) C4'-P energy: -7.243 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -48.752471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.752471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.752471 (E_RNA) where: Base-Base interactions energy: -16.173 where: short stacking energy: -12.050 Base-Backbone interact. energy: -0.019 local terms energy: -32.561103 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -45.110344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.110344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.110344 (E_RNA) where: Base-Base interactions energy: -13.412 where: short stacking energy: -8.835 Base-Backbone interact. energy: 0.096 local terms energy: -31.794752 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -44.938166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.938166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.938166 (E_RNA) where: Base-Base interactions energy: -11.245 where: short stacking energy: -11.245 Base-Backbone interact. energy: -0.162 local terms energy: -33.531173 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -39.983863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.983863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.983863 (E_RNA) where: Base-Base interactions energy: -2.871 where: short stacking energy: -2.871 Base-Backbone interact. energy: -0.044 local terms energy: -37.068640 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -40.385281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.385281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.385281 (E_RNA) where: Base-Base interactions energy: -9.330 where: short stacking energy: -6.435 Base-Backbone interact. energy: -0.060 local terms energy: -30.994757 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: 1.516 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -37.597012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.597012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.597012 (E_RNA) where: Base-Base interactions energy: -8.936 where: short stacking energy: -4.400 Base-Backbone interact. energy: -0.125 local terms energy: -28.535406 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -7.197 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -57.219942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.219942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.219942 (E_RNA) where: Base-Base interactions energy: -16.112 where: short stacking energy: -16.550 Base-Backbone interact. energy: -0.069 local terms energy: -41.038563 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -48.320898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.320898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.320898 (E_RNA) where: Base-Base interactions energy: -9.451 where: short stacking energy: -9.451 Base-Backbone interact. energy: -0.134 local terms energy: -38.736105 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -48.581157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.581157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.581157 (E_RNA) where: Base-Base interactions energy: -12.343 where: short stacking energy: -11.658 Base-Backbone interact. energy: -1.563 local terms energy: -34.675410 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -50.951296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.951296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.951296 (E_RNA) where: Base-Base interactions energy: -13.865 where: short stacking energy: -11.287 Base-Backbone interact. energy: -1.662 local terms energy: -35.424068 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -8.660 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -47.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.549233 (E_RNA) where: Base-Base interactions energy: -14.663 where: short stacking energy: -11.778 Base-Backbone interact. energy: -0.248 local terms energy: -32.638161 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -37.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.727669 (E_RNA) where: Base-Base interactions energy: -5.518 where: short stacking energy: -6.049 Base-Backbone interact. energy: -0.176 local terms energy: -32.033554 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -45.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.131878 (E_RNA) where: Base-Base interactions energy: -11.107 where: short stacking energy: -11.107 Base-Backbone interact. energy: -0.000 local terms energy: -34.024752 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -5.621 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -39.948252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.948252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.948252 (E_RNA) where: Base-Base interactions energy: -11.064 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.013 local terms energy: -28.871372 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -43.691728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.691728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.691728 (E_RNA) where: Base-Base interactions energy: -9.105 where: short stacking energy: -9.105 Base-Backbone interact. energy: -0.057 local terms energy: -34.529811 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: 0.725 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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -42.161729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.161729 (E_RNA) where: Base-Base interactions energy: -6.742 where: short stacking energy: -6.742 Base-Backbone interact. energy: -0.060 local terms energy: -35.360230 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -48.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.293358 (E_RNA) where: Base-Base interactions energy: -10.487 where: short stacking energy: -9.995 Base-Backbone interact. energy: -0.001 local terms energy: -37.805796 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -3.437 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -51.158075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.158075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.158075 (E_RNA) where: Base-Base interactions energy: -13.671 where: short stacking energy: -13.744 Base-Backbone interact. energy: -0.758 local terms energy: -36.729565 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.266 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -53.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.439160 (E_RNA) where: Base-Base interactions energy: -16.603 where: short stacking energy: -16.603 Base-Backbone interact. energy: -0.001 local terms energy: -36.835656 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -45.473745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.473745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.473745 (E_RNA) where: Base-Base interactions energy: -12.399 where: short stacking energy: -11.509 Base-Backbone interact. energy: -1.000 local terms energy: -32.074386 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -52.913420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.913420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.913420 (E_RNA) where: Base-Base interactions energy: -23.375 where: short stacking energy: -14.239 Base-Backbone interact. energy: -0.081 local terms energy: -29.457733 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -2.673 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -47.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.102941 (E_RNA) where: Base-Base interactions energy: -16.603 where: short stacking energy: -14.970 Base-Backbone interact. energy: -0.086 local terms energy: -30.413823 where: bonds (distance) C4'-P energy: -6.224 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -0.400 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -42.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.998564 (E_RNA) where: Base-Base interactions energy: -12.836 where: short stacking energy: -12.836 Base-Backbone interact. energy: -0.379 local terms energy: -29.782880 where: bonds (distance) C4'-P energy: -7.589 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -42.060055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.060055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.060055 (E_RNA) where: Base-Base interactions energy: -10.633 where: short stacking energy: -10.633 Base-Backbone interact. energy: -0.053 local terms energy: -31.374641 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -5.776 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -40.725410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.725410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.725410 (E_RNA) where: Base-Base interactions energy: -8.981 where: short stacking energy: -7.768 Base-Backbone interact. energy: -0.126 local terms energy: -31.618785 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -41.484896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.484896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.484896 (E_RNA) where: Base-Base interactions energy: -10.834 where: short stacking energy: -10.834 Base-Backbone interact. energy: -0.191 local terms energy: -30.459832 where: bonds (distance) C4'-P energy: -4.278 bonds (distance) P-C4' energy: -8.727 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: 1.130 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -48.732617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.732617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.732617 (E_RNA) where: Base-Base interactions energy: -12.388 where: short stacking energy: -12.902 Base-Backbone interact. energy: -0.010 local terms energy: -36.334786 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -2.444 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -50.117531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.117531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.117531 (E_RNA) where: Base-Base interactions energy: -12.735 where: short stacking energy: -12.735 Base-Backbone interact. energy: -0.164 local terms energy: -37.218712 where: bonds (distance) C4'-P energy: -6.646 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -49.888077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.888077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.888077 (E_RNA) where: Base-Base interactions energy: -14.217 where: short stacking energy: -12.834 Base-Backbone interact. energy: -0.029 local terms energy: -35.642210 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -49.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.723500 (E_RNA) where: Base-Base interactions energy: -10.932 where: short stacking energy: -7.269 Base-Backbone interact. energy: -0.055 local terms energy: -38.737172 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -44.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.799401 (E_RNA) where: Base-Base interactions energy: -9.942 where: short stacking energy: -9.074 Base-Backbone interact. energy: -0.194 local terms energy: -34.663942 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -41.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.690826 (E_RNA) where: Base-Base interactions energy: -12.967 where: short stacking energy: -10.852 Base-Backbone interact. energy: -0.009 local terms energy: -28.714755 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -41.508619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.508619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.508619 (E_RNA) where: Base-Base interactions energy: -16.836 where: short stacking energy: -11.575 Base-Backbone interact. energy: 1.102 local terms energy: -25.774131 where: bonds (distance) C4'-P energy: -5.809 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -41.136017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.136017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.136017 (E_RNA) where: Base-Base interactions energy: -9.459 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.005 local terms energy: -31.671718 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -5.649 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -43.450170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.450170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.450170 (E_RNA) where: Base-Base interactions energy: -10.042 where: short stacking energy: -10.042 Base-Backbone interact. energy: -0.137 local terms energy: -33.270949 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -42.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.177853 (E_RNA) where: Base-Base interactions energy: -13.070 where: short stacking energy: -5.516 Base-Backbone interact. energy: -0.006 local terms energy: -29.100984 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.620 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -55.003261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.003261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.003261 (E_RNA) where: Base-Base interactions energy: -16.245 where: short stacking energy: -16.245 Base-Backbone interact. energy: -0.004 local terms energy: -38.754044 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -51.833752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.833752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.833752 (E_RNA) where: Base-Base interactions energy: -14.218 where: short stacking energy: -14.218 Base-Backbone interact. energy: -0.192 local terms energy: -37.423699 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -5.171 flat angles P-C4'-P energy: -8.377 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -52.088966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.088966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.088966 (E_RNA) where: Base-Base interactions energy: -16.937 where: short stacking energy: -12.135 Base-Backbone interact. energy: -0.061 local terms energy: -35.091218 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -47.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.252502 (E_RNA) where: Base-Base interactions energy: -14.316 where: short stacking energy: -11.943 Base-Backbone interact. energy: -0.589 local terms energy: -32.347899 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -47.159013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.159013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.159013 (E_RNA) where: Base-Base interactions energy: -18.429 where: short stacking energy: -13.517 Base-Backbone interact. energy: -0.224 local terms energy: -28.505782 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -4.832 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -1.693 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -54.338719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.338719 (E_RNA) where: Base-Base interactions energy: -15.087 where: short stacking energy: -12.899 Base-Backbone interact. energy: -0.001 local terms energy: -39.250689 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -44.732389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.732389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.732389 (E_RNA) where: Base-Base interactions energy: -15.180 where: short stacking energy: -11.864 Base-Backbone interact. energy: -1.354 local terms energy: -28.198391 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -40.749628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.749628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.749628 (E_RNA) where: Base-Base interactions energy: -11.291 where: short stacking energy: -11.291 Base-Backbone interact. energy: -0.032 local terms energy: -29.425957 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -5.806 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -0.733 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -40.484381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.484381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.484381 (E_RNA) where: Base-Base interactions energy: -8.044 where: short stacking energy: -8.044 Base-Backbone interact. energy: -0.087 local terms energy: -32.353350 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -42.203169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.203169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.203169 (E_RNA) where: Base-Base interactions energy: -7.873 where: short stacking energy: -7.873 Base-Backbone interact. energy: -0.021 local terms energy: -34.308622 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -3.950 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -3.534 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -59.718697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.718697 (E_RNA) where: Base-Base interactions energy: -16.649 where: short stacking energy: -16.649 Base-Backbone interact. energy: -0.040 local terms energy: -43.030162 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -52.379193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.379193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.379193 (E_RNA) where: Base-Base interactions energy: -14.217 where: short stacking energy: -14.217 Base-Backbone interact. energy: -0.004 local terms energy: -38.158330 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -8.011 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -51.567821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.567821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.567821 (E_RNA) where: Base-Base interactions energy: -15.756 where: short stacking energy: -15.135 Base-Backbone interact. energy: -0.123 local terms energy: -35.688173 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -8.740 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -49.816795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.816795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.816795 (E_RNA) where: Base-Base interactions energy: -15.939 where: short stacking energy: -15.939 Base-Backbone interact. energy: 3.662 local terms energy: -37.539921 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -46.700002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.700002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.700002 (E_RNA) where: Base-Base interactions energy: -12.624 where: short stacking energy: -13.938 Base-Backbone interact. energy: -0.002 local terms energy: -34.073768 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -41.958246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.958246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.958246 (E_RNA) where: Base-Base interactions energy: -8.379 where: short stacking energy: -8.379 Base-Backbone interact. energy: -0.007 local terms energy: -33.572564 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.678 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -41.310594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.310594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.310594 (E_RNA) where: Base-Base interactions energy: -9.593 where: short stacking energy: -9.593 Base-Backbone interact. energy: -0.130 local terms energy: -31.587349 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -38.477144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.477144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.477144 (E_RNA) where: Base-Base interactions energy: -10.368 where: short stacking energy: -10.368 Base-Backbone interact. energy: -0.266 local terms energy: -27.843623 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -38.247877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.247877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.247877 (E_RNA) where: Base-Base interactions energy: -13.456 where: short stacking energy: -13.456 Base-Backbone interact. energy: -0.173 local terms energy: -24.619469 where: bonds (distance) C4'-P energy: -6.931 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -3.673 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -39.050531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.050531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.050531 (E_RNA) where: Base-Base interactions energy: -13.419 where: short stacking energy: -7.033 Base-Backbone interact. energy: -0.477 local terms energy: -25.154714 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -4.959 flat angles P-C4'-P energy: -3.553 tors. eta vs tors. theta energy: 1.210 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -55.259053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.259053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.259053 (E_RNA) where: Base-Base interactions energy: -19.219 where: short stacking energy: -13.280 Base-Backbone interact. energy: -0.414 local terms energy: -35.625085 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -6.484 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -60.619754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.619754 (E_RNA) where: Base-Base interactions energy: -16.407 where: short stacking energy: -16.407 Base-Backbone interact. energy: -0.016 local terms energy: -44.197058 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -48.267314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.267314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.267314 (E_RNA) where: Base-Base interactions energy: -19.269 where: short stacking energy: -13.737 Base-Backbone interact. energy: -0.415 local terms energy: -28.583485 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: 0.694 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -48.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.733792 (E_RNA) where: Base-Base interactions energy: -16.607 where: short stacking energy: -14.471 Base-Backbone interact. energy: 0.626 local terms energy: -32.752642 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: 1.570 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -46.476413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.476413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.476413 (E_RNA) where: Base-Base interactions energy: -11.585 where: short stacking energy: -11.585 Base-Backbone interact. energy: -0.003 local terms energy: -34.888772 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -44.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.717400 (E_RNA) where: Base-Base interactions energy: -9.774 where: short stacking energy: -9.774 Base-Backbone interact. energy: -0.005 local terms energy: -34.937924 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -41.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.875352 (E_RNA) where: Base-Base interactions energy: -10.445 where: short stacking energy: -10.445 Base-Backbone interact. energy: -0.097 local terms energy: -31.333828 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -41.146891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.146891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.146891 (E_RNA) where: Base-Base interactions energy: -9.513 where: short stacking energy: -7.813 Base-Backbone interact. energy: -0.002 local terms energy: -31.631785 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: 2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -39.016587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.016587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.016587 (E_RNA) where: Base-Base interactions energy: -3.108 where: short stacking energy: -3.108 Base-Backbone interact. energy: -0.076 local terms energy: -35.832121 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -1.644 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -40.792084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.792084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.792084 (E_RNA) where: Base-Base interactions energy: -6.604 where: short stacking energy: -6.604 Base-Backbone interact. energy: -0.171 local terms energy: -34.016787 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -6.607 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -54.778659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.778659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.778659 (E_RNA) where: Base-Base interactions energy: -15.890 where: short stacking energy: -15.890 Base-Backbone interact. energy: -0.047 local terms energy: -38.841636 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -49.452229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.452229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.452229 (E_RNA) where: Base-Base interactions energy: -11.652 where: short stacking energy: -11.652 Base-Backbone interact. energy: -0.117 local terms energy: -37.683148 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -52.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.684224 (E_RNA) where: Base-Base interactions energy: -15.189 where: short stacking energy: -15.189 Base-Backbone interact. energy: -0.102 local terms energy: -37.393256 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -48.174103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.174103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.174103 (E_RNA) where: Base-Base interactions energy: -16.295 where: short stacking energy: -9.564 Base-Backbone interact. energy: -0.311 local terms energy: -31.568361 where: bonds (distance) C4'-P energy: -9.296 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -2.359 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -4.758 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -46.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.599056 (E_RNA) where: Base-Base interactions energy: -9.710 where: short stacking energy: -9.710 Base-Backbone interact. energy: -0.000 local terms energy: -36.888286 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -41.055756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.055756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.055756 (E_RNA) where: Base-Base interactions energy: -13.578 where: short stacking energy: -11.616 Base-Backbone interact. energy: -0.063 local terms energy: -27.415029 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -6.534 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -45.634848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.634848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.634848 (E_RNA) where: Base-Base interactions energy: -12.444 where: short stacking energy: -12.444 Base-Backbone interact. energy: -0.110 local terms energy: -33.081043 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -4.646 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -44.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.331774 (E_RNA) where: Base-Base interactions energy: -14.652 where: short stacking energy: -11.558 Base-Backbone interact. energy: -0.150 local terms energy: -29.529757 where: bonds (distance) C4'-P energy: -6.858 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -40.255238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.255238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.255238 (E_RNA) where: Base-Base interactions energy: -10.280 where: short stacking energy: -10.280 Base-Backbone interact. energy: -0.165 local terms energy: -29.810747 where: bonds (distance) C4'-P energy: -6.182 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -34.484873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.484873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.484873 (E_RNA) where: Base-Base interactions energy: -6.834 where: short stacking energy: -5.403 Base-Backbone interact. energy: -0.108 local terms energy: -27.542844 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: 4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -51.886654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.886654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.886654 (E_RNA) where: Base-Base interactions energy: -14.458 where: short stacking energy: -14.458 Base-Backbone interact. energy: -0.101 local terms energy: -37.328370 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -6.252 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -52.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.894298 (E_RNA) where: Base-Base interactions energy: -15.357 where: short stacking energy: -15.357 Base-Backbone interact. energy: 0.304 local terms energy: -37.840967 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -3.460 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -44.353943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.353943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.353943 (E_RNA) where: Base-Base interactions energy: -11.154 where: short stacking energy: -10.650 Base-Backbone interact. energy: 0.460 local terms energy: -33.659867 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -48.488424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.488424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.488424 (E_RNA) where: Base-Base interactions energy: -13.111 where: short stacking energy: -12.606 Base-Backbone interact. energy: -0.053 local terms energy: -35.324939 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -3.570 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -44.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.229984 (E_RNA) where: Base-Base interactions energy: -13.710 where: short stacking energy: -7.771 Base-Backbone interact. energy: 1.892 local terms energy: -32.412194 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -40.075929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.075929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.075929 (E_RNA) where: Base-Base interactions energy: -12.250 where: short stacking energy: -9.288 Base-Backbone interact. energy: -0.035 local terms energy: -27.790918 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -47.425096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.425096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.425096 (E_RNA) where: Base-Base interactions energy: -14.436 where: short stacking energy: -9.476 Base-Backbone interact. energy: -0.253 local terms energy: -32.736244 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -42.285087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.285087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.285087 (E_RNA) where: Base-Base interactions energy: -5.430 where: short stacking energy: -5.430 Base-Backbone interact. energy: 1.070 local terms energy: -37.925040 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -37.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.472201 (E_RNA) where: Base-Base interactions energy: -9.586 where: short stacking energy: -9.859 Base-Backbone interact. energy: 0.173 local terms energy: -28.059609 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -2.645 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -38.518482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.518482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.518482 (E_RNA) where: Base-Base interactions energy: -12.756 where: short stacking energy: -7.606 Base-Backbone interact. energy: -0.092 local terms energy: -25.670825 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -6.746 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -1.515 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -53.189520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.189520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.189520 (E_RNA) where: Base-Base interactions energy: -14.186 where: short stacking energy: -12.825 Base-Backbone interact. energy: -0.136 local terms energy: -38.867810 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -58.872244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.872244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.872244 (E_RNA) where: Base-Base interactions energy: -22.917 where: short stacking energy: -16.578 Base-Backbone interact. energy: -0.016 local terms energy: -35.939488 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -48.859226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.859226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.859226 (E_RNA) where: Base-Base interactions energy: -12.267 where: short stacking energy: -12.267 Base-Backbone interact. energy: -0.139 local terms energy: -36.452816 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -41.603160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.603160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.603160 (E_RNA) where: Base-Base interactions energy: -2.974 where: short stacking energy: -1.885 Base-Backbone interact. energy: -0.101 local terms energy: -38.528383 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -3.518 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -43.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.586350 (E_RNA) where: Base-Base interactions energy: -10.884 where: short stacking energy: -10.884 Base-Backbone interact. energy: -0.096 local terms energy: -32.606154 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -8.843 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -1.693 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -44.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.785974 (E_RNA) where: Base-Base interactions energy: -8.815 where: short stacking energy: -8.552 Base-Backbone interact. energy: -0.103 local terms energy: -35.867897 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -48.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.322477 (E_RNA) where: Base-Base interactions energy: -10.557 where: short stacking energy: -7.853 Base-Backbone interact. energy: -0.761 local terms energy: -37.004770 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -38.326170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.326170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.326170 (E_RNA) where: Base-Base interactions energy: -9.384 where: short stacking energy: -9.384 Base-Backbone interact. energy: -0.230 local terms energy: -28.711780 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -42.806127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.806127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.806127 (E_RNA) where: Base-Base interactions energy: -7.425 where: short stacking energy: -7.425 Base-Backbone interact. energy: -0.047 local terms energy: -35.333606 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -0.632 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -36.897075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.897075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.897075 (E_RNA) where: Base-Base interactions energy: -8.409 where: short stacking energy: -8.409 Base-Backbone interact. energy: -0.037 local terms energy: -28.451139 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -2.290 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -57.042361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.042361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.042361 (E_RNA) where: Base-Base interactions energy: -17.867 where: short stacking energy: -14.619 Base-Backbone interact. energy: -0.804 local terms energy: -38.371313 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -9.050 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -51.618232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.618232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.618232 (E_RNA) where: Base-Base interactions energy: -13.634 where: short stacking energy: -13.634 Base-Backbone interact. energy: -0.062 local terms energy: -37.922542 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -7.368 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -52.663497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.663497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.663497 (E_RNA) where: Base-Base interactions energy: -14.228 where: short stacking energy: -14.228 Base-Backbone interact. energy: -0.007 local terms energy: -38.428436 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -45.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.912389 (E_RNA) where: Base-Base interactions energy: -13.621 where: short stacking energy: -13.621 Base-Backbone interact. energy: -0.256 local terms energy: -32.035265 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -0.197 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -49.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.539917 (E_RNA) where: Base-Base interactions energy: -13.437 where: short stacking energy: -13.437 Base-Backbone interact. energy: -0.002 local terms energy: -36.100943 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -41.968608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.968608 (E_RNA) where: Base-Base interactions energy: -10.205 where: short stacking energy: -8.618 Base-Backbone interact. energy: -1.429 local terms energy: -30.334642 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -39.812134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.812134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.812134 (E_RNA) where: Base-Base interactions energy: -8.330 where: short stacking energy: -8.330 Base-Backbone interact. energy: -0.109 local terms energy: -31.372436 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -40.431731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.431731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.431731 (E_RNA) where: Base-Base interactions energy: -7.960 where: short stacking energy: -7.960 Base-Backbone interact. energy: -0.000 local terms energy: -32.471995 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -38.668798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.668798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.668798 (E_RNA) where: Base-Base interactions energy: -6.368 where: short stacking energy: -6.368 Base-Backbone interact. energy: -0.031 local terms energy: -32.269671 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -4.961 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -39.472483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.472483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.472483 (E_RNA) where: Base-Base interactions energy: -11.329 where: short stacking energy: -11.329 Base-Backbone interact. energy: -0.016 local terms energy: -28.126723 where: bonds (distance) C4'-P energy: -5.562 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -52.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.847772 (E_RNA) where: Base-Base interactions energy: -14.826 where: short stacking energy: -11.478 Base-Backbone interact. energy: 0.384 local terms energy: -38.405734 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -4.143 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -52.605819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.605819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.605819 (E_RNA) where: Base-Base interactions energy: -19.362 where: short stacking energy: -14.897 Base-Backbone interact. energy: -0.049 local terms energy: -33.195373 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -1.192 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -49.437846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.437846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.437846 (E_RNA) where: Base-Base interactions energy: -17.763 where: short stacking energy: -13.720 Base-Backbone interact. energy: -0.038 local terms energy: -31.637008 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -49.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.692602 (E_RNA) where: Base-Base interactions energy: -16.879 where: short stacking energy: -13.424 Base-Backbone interact. energy: -0.015 local terms energy: -32.799308 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -5.279 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -52.464976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.464976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.464976 (E_RNA) where: Base-Base interactions energy: -18.616 where: short stacking energy: -16.484 Base-Backbone interact. energy: -0.001 local terms energy: -33.847884 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -40.896885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.896885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.896885 (E_RNA) where: Base-Base interactions energy: -7.549 where: short stacking energy: -7.549 Base-Backbone interact. energy: -0.289 local terms energy: -33.059273 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -43.941026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.941026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.941026 (E_RNA) where: Base-Base interactions energy: -9.622 where: short stacking energy: -8.508 Base-Backbone interact. energy: -0.222 local terms energy: -34.097646 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -41.406024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.406024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.406024 (E_RNA) where: Base-Base interactions energy: -11.580 where: short stacking energy: -11.580 Base-Backbone interact. energy: -0.017 local terms energy: -29.809601 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -1.887 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -37.650070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.650070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.650070 (E_RNA) where: Base-Base interactions energy: -7.820 where: short stacking energy: -7.006 Base-Backbone interact. energy: -0.182 local terms energy: -29.648186 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -38.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.789857 (E_RNA) where: Base-Base interactions energy: -7.825 where: short stacking energy: -7.825 Base-Backbone interact. energy: -0.017 local terms energy: -30.947595 where: bonds (distance) C4'-P energy: -5.619 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: 0.079 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -56.811803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.811803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.811803 (E_RNA) where: Base-Base interactions energy: -13.951 where: short stacking energy: -13.951 Base-Backbone interact. energy: -0.004 local terms energy: -42.857284 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -50.305780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.305780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.305780 (E_RNA) where: Base-Base interactions energy: -13.492 where: short stacking energy: -8.289 Base-Backbone interact. energy: -0.003 local terms energy: -36.811046 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -53.106963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.106963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.106963 (E_RNA) where: Base-Base interactions energy: -19.847 where: short stacking energy: -14.365 Base-Backbone interact. energy: 0.362 local terms energy: -33.622270 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -50.510719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.510719 (E_RNA) where: Base-Base interactions energy: -16.535 where: short stacking energy: -7.862 Base-Backbone interact. energy: -0.722 local terms energy: -33.253388 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -9.768 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -47.909413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.909413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.909413 (E_RNA) where: Base-Base interactions energy: -12.381 where: short stacking energy: -12.381 Base-Backbone interact. energy: -0.098 local terms energy: -35.431099 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -42.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.975428 (E_RNA) where: Base-Base interactions energy: -6.422 where: short stacking energy: -6.422 Base-Backbone interact. energy: -0.003 local terms energy: -36.550914 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -49.663835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.663835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.663835 (E_RNA) where: Base-Base interactions energy: -14.854 where: short stacking energy: -14.854 Base-Backbone interact. energy: -0.002 local terms energy: -34.807133 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -4.871 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -41.850438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.850438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.850438 (E_RNA) where: Base-Base interactions energy: -4.625 where: short stacking energy: -4.625 Base-Backbone interact. energy: -0.149 local terms energy: -37.076956 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -5.239 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -41.025465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.025465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.025465 (E_RNA) where: Base-Base interactions energy: -8.758 where: short stacking energy: -8.758 Base-Backbone interact. energy: -0.032 local terms energy: -32.235355 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -4.802 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -40.568513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.568513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.568513 (E_RNA) where: Base-Base interactions energy: -10.970 where: short stacking energy: -9.504 Base-Backbone interact. energy: -0.223 local terms energy: -29.375624 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -60.537249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.537249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.537249 (E_RNA) where: Base-Base interactions energy: -23.777 where: short stacking energy: -14.933 Base-Backbone interact. energy: -0.577 local terms energy: -36.183610 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -59.010716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.010716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.010716 (E_RNA) where: Base-Base interactions energy: -21.154 where: short stacking energy: -16.231 Base-Backbone interact. energy: -0.093 local terms energy: -37.763612 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -49.054371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.054371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.054371 (E_RNA) where: Base-Base interactions energy: -11.666 where: short stacking energy: -9.452 Base-Backbone interact. energy: -0.820 local terms energy: -36.568586 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -46.440745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.440745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.440745 (E_RNA) where: Base-Base interactions energy: -12.466 where: short stacking energy: -12.466 Base-Backbone interact. energy: -0.020 local terms energy: -33.954427 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -4.224 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -46.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.182663 (E_RNA) where: Base-Base interactions energy: -12.829 where: short stacking energy: -12.829 Base-Backbone interact. energy: -0.019 local terms energy: -33.334418 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -52.539053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.539053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.539053 (E_RNA) where: Base-Base interactions energy: -19.622 where: short stacking energy: -13.705 Base-Backbone interact. energy: 0.904 local terms energy: -33.821485 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -3.900 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -42.219608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.219608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.219608 (E_RNA) where: Base-Base interactions energy: -10.373 where: short stacking energy: -5.500 Base-Backbone interact. energy: -0.014 local terms energy: -31.832136 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -39.597863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.597863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.597863 (E_RNA) where: Base-Base interactions energy: -5.879 where: short stacking energy: -5.879 Base-Backbone interact. energy: -0.500 local terms energy: -33.219213 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -4.547 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -41.357954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.357954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.357954 (E_RNA) where: Base-Base interactions energy: -12.515 where: short stacking energy: -8.051 Base-Backbone interact. energy: -0.178 local terms energy: -28.665215 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -6.095 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -40.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.031335 (E_RNA) where: Base-Base interactions energy: -10.586 where: short stacking energy: -10.586 Base-Backbone interact. energy: -0.102 local terms energy: -29.343031 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -7.138 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -51.547138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.547138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.547138 (E_RNA) where: Base-Base interactions energy: -12.610 where: short stacking energy: -10.742 Base-Backbone interact. energy: -0.094 local terms energy: -38.842917 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -51.312001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.312001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.312001 (E_RNA) where: Base-Base interactions energy: -14.555 where: short stacking energy: -13.484 Base-Backbone interact. energy: -0.050 local terms energy: -36.707496 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -4.040 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -53.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.227466 (E_RNA) where: Base-Base interactions energy: -17.616 where: short stacking energy: -14.425 Base-Backbone interact. energy: -0.104 local terms energy: -35.507506 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -49.355472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.355472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.355472 (E_RNA) where: Base-Base interactions energy: -11.239 where: short stacking energy: -9.151 Base-Backbone interact. energy: -0.025 local terms energy: -38.091566 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.329 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -46.545033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.545033 (E_RNA) where: Base-Base interactions energy: -11.035 where: short stacking energy: -11.035 Base-Backbone interact. energy: -0.001 local terms energy: -35.509683 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -48.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.961014 (E_RNA) where: Base-Base interactions energy: -15.512 where: short stacking energy: -15.512 Base-Backbone interact. energy: -0.070 local terms energy: -33.378956 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -45.190862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.190862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.190862 (E_RNA) where: Base-Base interactions energy: -14.691 where: short stacking energy: -8.904 Base-Backbone interact. energy: -0.362 local terms energy: -30.137927 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -5.483 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -42.252785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.252785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.252785 (E_RNA) where: Base-Base interactions energy: -7.882 where: short stacking energy: -7.882 Base-Backbone interact. energy: -0.186 local terms energy: -34.185215 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -44.659547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.659547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.659547 (E_RNA) where: Base-Base interactions energy: -8.260 where: short stacking energy: -8.317 Base-Backbone interact. energy: -0.005 local terms energy: -36.393651 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -43.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.453090 (E_RNA) where: Base-Base interactions energy: -8.805 where: short stacking energy: -7.879 Base-Backbone interact. energy: -0.015 local terms energy: -34.632420 where: bonds (distance) C4'-P energy: -7.040 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -51.702710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.702710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.702710 (E_RNA) where: Base-Base interactions energy: -18.745 where: short stacking energy: -15.655 Base-Backbone interact. energy: -0.210 local terms energy: -32.747492 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -3.316 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -55.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.381493 (E_RNA) where: Base-Base interactions energy: -14.363 where: short stacking energy: -14.363 Base-Backbone interact. energy: -0.080 local terms energy: -40.938218 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -53.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.281304 (E_RNA) where: Base-Base interactions energy: -14.422 where: short stacking energy: -14.422 Base-Backbone interact. energy: -0.011 local terms energy: -38.848707 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -4.069 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -45.471202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.471202 (E_RNA) where: Base-Base interactions energy: -8.638 where: short stacking energy: -8.638 Base-Backbone interact. energy: -0.107 local terms energy: -36.726977 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -7.102 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -43.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.538300 (E_RNA) where: Base-Base interactions energy: -9.425 where: short stacking energy: -9.425 Base-Backbone interact. energy: -0.000 local terms energy: -34.113227 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -7.401 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -48.131418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.131418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.131418 (E_RNA) where: Base-Base interactions energy: -14.931 where: short stacking energy: -14.931 Base-Backbone interact. energy: -0.017 local terms energy: -33.182961 where: bonds (distance) C4'-P energy: -6.091 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -4.144 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: 134 Temperature: 1.200000 Total energy: -40.327612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.327612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.327612 (E_RNA) where: Base-Base interactions energy: -9.518 where: short stacking energy: -8.306 Base-Backbone interact. energy: -0.000 local terms energy: -30.809283 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -1.587 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -46.034006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.034006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.034006 (E_RNA) where: Base-Base interactions energy: -9.144 where: short stacking energy: -9.144 Base-Backbone interact. energy: -0.009 local terms energy: -36.881771 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -8.499 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -40.531312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.531312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.531312 (E_RNA) where: Base-Base interactions energy: -8.911 where: short stacking energy: -9.046 Base-Backbone interact. energy: -0.104 local terms energy: -31.516260 where: bonds (distance) C4'-P energy: -7.953 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.438 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -39.401408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.401408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.401408 (E_RNA) where: Base-Base interactions energy: -9.860 where: short stacking energy: -9.860 Base-Backbone interact. energy: -0.092 local terms energy: -29.449727 where: bonds (distance) C4'-P energy: -4.186 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -55.055247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.055247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.055247 (E_RNA) where: Base-Base interactions energy: -17.666 where: short stacking energy: -14.829 Base-Backbone interact. energy: -0.084 local terms energy: -37.305533 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -6.573 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -55.920005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.920005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.920005 (E_RNA) where: Base-Base interactions energy: -17.554 where: short stacking energy: -17.554 Base-Backbone interact. energy: -0.000 local terms energy: -38.366486 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -6.190 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -48.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.358549 (E_RNA) where: Base-Base interactions energy: -16.036 where: short stacking energy: -16.036 Base-Backbone interact. energy: -0.360 local terms energy: -31.963169 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -44.161082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.161082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.161082 (E_RNA) where: Base-Base interactions energy: -11.274 where: short stacking energy: -6.341 Base-Backbone interact. energy: -0.033 local terms energy: -32.853557 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -44.893049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.893049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.893049 (E_RNA) where: Base-Base interactions energy: -12.577 where: short stacking energy: -12.577 Base-Backbone interact. energy: -0.000 local terms energy: -32.315267 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -44.935821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.935821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.935821 (E_RNA) where: Base-Base interactions energy: -15.772 where: short stacking energy: -10.620 Base-Backbone interact. energy: -0.083 local terms energy: -29.080868 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -6.698 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -43.170161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.170161 (E_RNA) where: Base-Base interactions energy: -9.170 where: short stacking energy: -9.170 Base-Backbone interact. energy: -0.020 local terms energy: -33.980990 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -39.508908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.508908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.508908 (E_RNA) where: Base-Base interactions energy: -5.740 where: short stacking energy: -3.635 Base-Backbone interact. energy: -0.701 local terms energy: -33.067651 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -4.718 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -39.583527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.583527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.583527 (E_RNA) where: Base-Base interactions energy: -3.462 where: short stacking energy: -3.035 Base-Backbone interact. energy: -0.625 local terms energy: -35.496312 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.664 flat angles C4'-P-C4' energy: -5.821 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -42.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.944908 (E_RNA) where: Base-Base interactions energy: -14.260 where: short stacking energy: -11.460 Base-Backbone interact. energy: -0.386 local terms energy: -28.299215 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -0.144 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -50.697474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.697474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.697474 (E_RNA) where: Base-Base interactions energy: -11.489 where: short stacking energy: -11.881 Base-Backbone interact. energy: -0.537 local terms energy: -38.671743 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -5.565 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -54.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.995582 (E_RNA) where: Base-Base interactions energy: -17.668 where: short stacking energy: -16.441 Base-Backbone interact. energy: 0.408 local terms energy: -37.735961 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -8.293 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -51.427333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.427333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.427333 (E_RNA) where: Base-Base interactions energy: -13.665 where: short stacking energy: -13.665 Base-Backbone interact. energy: -0.065 local terms energy: -37.697075 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -49.038596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.038596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.038596 (E_RNA) where: Base-Base interactions energy: -10.386 where: short stacking energy: -10.386 Base-Backbone interact. energy: -0.079 local terms energy: -38.573311 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -46.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.586968 (E_RNA) where: Base-Base interactions energy: -7.712 where: short stacking energy: -7.712 Base-Backbone interact. energy: -0.134 local terms energy: -38.740146 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -44.373993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.373993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.373993 (E_RNA) where: Base-Base interactions energy: -11.498 where: short stacking energy: -10.254 Base-Backbone interact. energy: -0.011 local terms energy: -32.865467 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -42.078831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.078831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.078831 (E_RNA) where: Base-Base interactions energy: -9.519 where: short stacking energy: -7.186 Base-Backbone interact. energy: -0.552 local terms energy: -32.007803 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -47.173716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.173716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.173716 (E_RNA) where: Base-Base interactions energy: -15.746 where: short stacking energy: -13.294 Base-Backbone interact. energy: -0.062 local terms energy: -31.365973 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -4.609 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -42.162401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.162401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.162401 (E_RNA) where: Base-Base interactions energy: -6.148 where: short stacking energy: -1.770 Base-Backbone interact. energy: -0.118 local terms energy: -35.896255 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.633 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -37.242476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.242476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.242476 (E_RNA) where: Base-Base interactions energy: -8.133 where: short stacking energy: -8.288 Base-Backbone interact. energy: -0.092 local terms energy: -29.017889 where: bonds (distance) C4'-P energy: -6.211 bonds (distance) P-C4' energy: -9.199 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -55.692137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.692137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.692137 (E_RNA) where: Base-Base interactions energy: -14.317 where: short stacking energy: -14.317 Base-Backbone interact. energy: -0.595 local terms energy: -40.780490 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -51.839997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.839997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.839997 (E_RNA) where: Base-Base interactions energy: -14.941 where: short stacking energy: -15.079 Base-Backbone interact. energy: -0.100 local terms energy: -36.798942 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -2.294 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -45.828773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.828773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.828773 (E_RNA) where: Base-Base interactions energy: -12.788 where: short stacking energy: -10.950 Base-Backbone interact. energy: -0.196 local terms energy: -32.844867 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -5.012 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -50.388177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.388177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.388177 (E_RNA) where: Base-Base interactions energy: -17.019 where: short stacking energy: -14.313 Base-Backbone interact. energy: -0.077 local terms energy: -33.292157 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -46.004695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.004695 (E_RNA) where: Base-Base interactions energy: -7.679 where: short stacking energy: -7.679 Base-Backbone interact. energy: -0.397 local terms energy: -37.928763 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -3.298 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -42.548286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.548286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.548286 (E_RNA) where: Base-Base interactions energy: -17.263 where: short stacking energy: -14.424 Base-Backbone interact. energy: -0.010 local terms energy: -25.275345 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -39.798466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.798466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.798466 (E_RNA) where: Base-Base interactions energy: -6.573 where: short stacking energy: -6.573 Base-Backbone interact. energy: -0.328 local terms energy: -32.897602 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -8.104 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -42.031033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.031033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.031033 (E_RNA) where: Base-Base interactions energy: -9.366 where: short stacking energy: -9.366 Base-Backbone interact. energy: -0.054 local terms energy: -32.610621 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -38.372187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.372187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.372187 (E_RNA) where: Base-Base interactions energy: -8.998 where: short stacking energy: -6.746 Base-Backbone interact. energy: -0.084 local terms energy: -29.290397 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -35.882205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.882205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.882205 (E_RNA) where: Base-Base interactions energy: -4.576 where: short stacking energy: -4.576 Base-Backbone interact. energy: -0.076 local terms energy: -31.230848 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -53.790915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.790915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.790915 (E_RNA) where: Base-Base interactions energy: -13.480 where: short stacking energy: -9.122 Base-Backbone interact. energy: -0.100 local terms energy: -40.210442 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -53.452573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.452573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.452573 (E_RNA) where: Base-Base interactions energy: -14.960 where: short stacking energy: -14.960 Base-Backbone interact. energy: 0.218 local terms energy: -38.711188 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -48.834123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.834123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.834123 (E_RNA) where: Base-Base interactions energy: -9.955 where: short stacking energy: -8.409 Base-Backbone interact. energy: -0.105 local terms energy: -38.774440 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -3.886 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -49.289124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.289124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.289124 (E_RNA) where: Base-Base interactions energy: -11.109 where: short stacking energy: -11.109 Base-Backbone interact. energy: -0.002 local terms energy: -38.178387 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -44.267334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.267334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.267334 (E_RNA) where: Base-Base interactions energy: -13.896 where: short stacking energy: -10.315 Base-Backbone interact. energy: -0.304 local terms energy: -30.067500 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -47.730671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.730671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.730671 (E_RNA) where: Base-Base interactions energy: -14.310 where: short stacking energy: -14.310 Base-Backbone interact. energy: -0.214 local terms energy: -33.206069 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -42.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.324352 (E_RNA) where: Base-Base interactions energy: -12.244 where: short stacking energy: -12.244 Base-Backbone interact. energy: -0.000 local terms energy: -30.080536 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -44.001625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.001625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.001625 (E_RNA) where: Base-Base interactions energy: -16.501 where: short stacking energy: -8.848 Base-Backbone interact. energy: -1.134 local terms energy: -26.367068 where: bonds (distance) C4'-P energy: -6.977 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -36.585640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.585640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.585640 (E_RNA) where: Base-Base interactions energy: -5.265 where: short stacking energy: -5.265 Base-Backbone interact. energy: -0.043 local terms energy: -31.277787 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -36.097089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.097089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.097089 (E_RNA) where: Base-Base interactions energy: -5.341 where: short stacking energy: -3.322 Base-Backbone interact. energy: -0.069 local terms energy: -30.687880 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: 1.090 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -50.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.336483 (E_RNA) where: Base-Base interactions energy: -11.294 where: short stacking energy: -11.709 Base-Backbone interact. energy: -0.098 local terms energy: -38.943709 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -51.061698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.061698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.061698 (E_RNA) where: Base-Base interactions energy: -16.980 where: short stacking energy: -10.461 Base-Backbone interact. energy: -0.035 local terms energy: -34.046280 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -53.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.198177 (E_RNA) where: Base-Base interactions energy: -15.509 where: short stacking energy: -15.509 Base-Backbone interact. energy: -0.004 local terms energy: -37.684331 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -7.327 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -52.047155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.047155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.047155 (E_RNA) where: Base-Base interactions energy: -18.168 where: short stacking energy: -10.003 Base-Backbone interact. energy: -0.150 local terms energy: -33.729128 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -50.659977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.659977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.659977 (E_RNA) where: Base-Base interactions energy: -13.656 where: short stacking energy: -12.162 Base-Backbone interact. energy: -0.681 local terms energy: -36.322313 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -42.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.855443 (E_RNA) where: Base-Base interactions energy: -7.851 where: short stacking energy: -7.851 Base-Backbone interact. energy: -0.001 local terms energy: -35.003693 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -0.238 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -42.534354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.534354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.534354 (E_RNA) where: Base-Base interactions energy: -14.193 where: short stacking energy: -9.676 Base-Backbone interact. energy: -0.257 local terms energy: -28.084434 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -38.011396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.011396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.011396 (E_RNA) where: Base-Base interactions energy: -7.967 where: short stacking energy: -7.967 Base-Backbone interact. energy: -0.098 local terms energy: -29.946921 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -2.034 tors. eta vs tors. theta energy: -0.752 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: 139 Temperature: 1.300000 Total energy: -40.892872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.892872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.892872 (E_RNA) where: Base-Base interactions energy: -15.584 where: short stacking energy: -15.584 Base-Backbone interact. energy: -0.066 local terms energy: -25.242774 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -5.792 flat angles P-C4'-P energy: 1.704 tors. eta vs tors. theta energy: -1.566 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -44.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.061590 (E_RNA) where: Base-Base interactions energy: -14.084 where: short stacking energy: -11.940 Base-Backbone interact. energy: -0.174 local terms energy: -29.803402 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -4.585 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -55.768619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.768619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.768619 (E_RNA) where: Base-Base interactions energy: -26.416 where: short stacking energy: -15.618 Base-Backbone interact. energy: -0.955 local terms energy: -28.397911 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -53.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.109761 (E_RNA) where: Base-Base interactions energy: -15.268 where: short stacking energy: -15.268 Base-Backbone interact. energy: -0.012 local terms energy: -37.829124 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -4.916 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -49.567815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.567815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.567815 (E_RNA) where: Base-Base interactions energy: -14.036 where: short stacking energy: -14.036 Base-Backbone interact. energy: -0.185 local terms energy: -35.346832 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -48.894603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.894603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.894603 (E_RNA) where: Base-Base interactions energy: -13.767 where: short stacking energy: -13.359 Base-Backbone interact. energy: -1.216 local terms energy: -33.911378 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -1.745 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -45.764576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.764576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.764576 (E_RNA) where: Base-Base interactions energy: -14.837 where: short stacking energy: -3.647 Base-Backbone interact. energy: -0.158 local terms energy: -30.769483 where: bonds (distance) C4'-P energy: -7.089 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -6.903 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -45.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.029091 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.205 local terms energy: -37.179227 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -41.941563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.941563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.941563 (E_RNA) where: Base-Base interactions energy: -11.125 where: short stacking energy: -11.125 Base-Backbone interact. energy: -0.048 local terms energy: -30.769091 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -49.344523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.344523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.344523 (E_RNA) where: Base-Base interactions energy: -16.172 where: short stacking energy: -13.555 Base-Backbone interact. energy: -0.026 local terms energy: -33.146743 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -45.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.707557 (E_RNA) where: Base-Base interactions energy: -12.853 where: short stacking energy: -12.853 Base-Backbone interact. energy: 0.167 local terms energy: -33.021859 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -38.316983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.316983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.316983 (E_RNA) where: Base-Base interactions energy: -4.822 where: short stacking energy: -4.822 Base-Backbone interact. energy: -0.183 local terms energy: -33.311900 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -51.152038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.152038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.152038 (E_RNA) where: Base-Base interactions energy: -15.525 where: short stacking energy: -13.501 Base-Backbone interact. energy: -0.087 local terms energy: -35.539806 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -51.705746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.705746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.705746 (E_RNA) where: Base-Base interactions energy: -14.124 where: short stacking energy: -14.124 Base-Backbone interact. energy: -0.835 local terms energy: -36.747705 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -51.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.054210 (E_RNA) where: Base-Base interactions energy: -11.702 where: short stacking energy: -11.702 Base-Backbone interact. energy: -0.050 local terms energy: -39.302625 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -48.360719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.360719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.360719 (E_RNA) where: Base-Base interactions energy: -15.971 where: short stacking energy: -12.788 Base-Backbone interact. energy: -0.094 local terms energy: -32.295177 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -48.784688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.784688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.784688 (E_RNA) where: Base-Base interactions energy: -15.947 where: short stacking energy: -13.468 Base-Backbone interact. energy: -0.011 local terms energy: -32.826881 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -44.162697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.162697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.162697 (E_RNA) where: Base-Base interactions energy: -11.410 where: short stacking energy: -11.410 Base-Backbone interact. energy: -0.191 local terms energy: -32.561405 where: bonds (distance) C4'-P energy: -4.681 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -6.896 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -41.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.925828 (E_RNA) where: Base-Base interactions energy: -8.858 where: short stacking energy: -8.466 Base-Backbone interact. energy: -0.109 local terms energy: -32.958332 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -39.866347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.866347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.866347 (E_RNA) where: Base-Base interactions energy: -6.197 where: short stacking energy: -4.763 Base-Backbone interact. energy: -0.148 local terms energy: -33.521419 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -6.427 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -38.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.932171 (E_RNA) where: Base-Base interactions energy: -9.246 where: short stacking energy: -9.246 Base-Backbone interact. energy: -0.095 local terms energy: -29.591288 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -1.643 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -48.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.078412 (E_RNA) where: Base-Base interactions energy: -11.507 where: short stacking energy: -11.507 Base-Backbone interact. energy: -0.050 local terms energy: -36.521100 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.407 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -53.556821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.556821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.556821 (E_RNA) where: Base-Base interactions energy: -16.560 where: short stacking energy: -16.560 Base-Backbone interact. energy: -0.188 local terms energy: -36.808885 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -52.116092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.116092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.116092 (E_RNA) where: Base-Base interactions energy: -14.554 where: short stacking energy: -14.554 Base-Backbone interact. energy: -0.648 local terms energy: -36.914165 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -6.909 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -4.753 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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -52.464971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.464971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.464971 (E_RNA) where: Base-Base interactions energy: -14.958 where: short stacking energy: -12.638 Base-Backbone interact. energy: -0.006 local terms energy: -37.501328 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -5.799 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -49.051119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.051119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.051119 (E_RNA) where: Base-Base interactions energy: -11.345 where: short stacking energy: -11.345 Base-Backbone interact. energy: -0.092 local terms energy: -37.613992 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -7.928 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -44.279374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.279374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.279374 (E_RNA) where: Base-Base interactions energy: -12.928 where: short stacking energy: -8.846 Base-Backbone interact. energy: -0.509 local terms energy: -30.841691 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -1.716 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -41.457849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.457849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.457849 (E_RNA) where: Base-Base interactions energy: -12.494 where: short stacking energy: -10.690 Base-Backbone interact. energy: -0.137 local terms energy: -28.826970 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -7.051 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -45.303865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.303865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.303865 (E_RNA) where: Base-Base interactions energy: -10.083 where: short stacking energy: -10.083 Base-Backbone interact. energy: -0.285 local terms energy: -34.936091 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -6.144 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -1.180 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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -41.159327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.159327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.159327 (E_RNA) where: Base-Base interactions energy: -5.324 where: short stacking energy: -5.324 Base-Backbone interact. energy: -0.084 local terms energy: -35.751822 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -39.181027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.181027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.181027 (E_RNA) where: Base-Base interactions energy: -15.348 where: short stacking energy: -11.379 Base-Backbone interact. energy: -0.074 local terms energy: -23.759095 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -39.327561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.327561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.327561 (E_RNA) where: Base-Base interactions energy: -7.142 where: short stacking energy: -6.986 Base-Backbone interact. energy: -0.268 local terms energy: -31.917639 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -53.789445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.789445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.789445 (E_RNA) where: Base-Base interactions energy: -14.014 where: short stacking energy: -14.014 Base-Backbone interact. energy: 0.017 local terms energy: -39.792988 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -50.110299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.110299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.110299 (E_RNA) where: Base-Base interactions energy: -11.008 where: short stacking energy: -9.429 Base-Backbone interact. energy: -0.469 local terms energy: -38.633349 where: bonds (distance) C4'-P energy: -7.847 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -50.999223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.999223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.999223 (E_RNA) where: Base-Base interactions energy: -16.345 where: short stacking energy: -13.109 Base-Backbone interact. energy: -0.475 local terms energy: -34.178816 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -5.354 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -47.126345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.126345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.126345 (E_RNA) where: Base-Base interactions energy: -8.858 where: short stacking energy: -8.858 Base-Backbone interact. energy: 0.309 local terms energy: -38.577312 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -44.672639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.672639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.672639 (E_RNA) where: Base-Base interactions energy: -10.835 where: short stacking energy: -4.652 Base-Backbone interact. energy: -0.631 local terms energy: -33.206208 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -41.699312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.699312 (E_RNA) where: Base-Base interactions energy: -12.039 where: short stacking energy: -12.039 Base-Backbone interact. energy: 0.068 local terms energy: -29.729066 where: bonds (distance) C4'-P energy: -5.382 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -40.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.019595 (E_RNA) where: Base-Base interactions energy: -11.885 where: short stacking energy: -7.259 Base-Backbone interact. energy: -0.005 local terms energy: -28.129122 where: bonds (distance) C4'-P energy: -7.140 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -47.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.047892 (E_RNA) where: Base-Base interactions energy: -16.969 where: short stacking energy: -11.847 Base-Backbone interact. energy: -0.089 local terms energy: -29.990548 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -6.410 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -43.360794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.360794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.360794 (E_RNA) where: Base-Base interactions energy: -9.034 where: short stacking energy: -9.034 Base-Backbone interact. energy: -0.086 local terms energy: -34.241575 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -40.275064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.275064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.275064 (E_RNA) where: Base-Base interactions energy: -12.492 where: short stacking energy: -8.836 Base-Backbone interact. energy: -0.119 local terms energy: -27.664097 where: bonds (distance) C4'-P energy: -5.363 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -5.323 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -50.248630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.248630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.248630 (E_RNA) where: Base-Base interactions energy: -12.293 where: short stacking energy: -12.293 Base-Backbone interact. energy: -0.000 local terms energy: -37.955370 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -52.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.856105 (E_RNA) where: Base-Base interactions energy: -18.679 where: short stacking energy: -13.210 Base-Backbone interact. energy: -0.044 local terms energy: -34.133083 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.853 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -50.473460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.473460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.473460 (E_RNA) where: Base-Base interactions energy: -17.874 where: short stacking energy: -13.034 Base-Backbone interact. energy: -0.292 local terms energy: -32.307412 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: 0.648 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -51.090224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.090224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.090224 (E_RNA) where: Base-Base interactions energy: -17.828 where: short stacking energy: -15.695 Base-Backbone interact. energy: -0.101 local terms energy: -33.161553 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -3.243 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -53.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.338352 (E_RNA) where: Base-Base interactions energy: -12.959 where: short stacking energy: -12.959 Base-Backbone interact. energy: -0.367 local terms energy: -40.012921 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -7.374 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -43.627604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.627604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.627604 (E_RNA) where: Base-Base interactions energy: -8.414 where: short stacking energy: -8.414 Base-Backbone interact. energy: -0.346 local terms energy: -34.867453 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -7.024 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -39.012063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.012063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.012063 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 Base-Backbone interact. energy: -0.120 local terms energy: -31.282251 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -5.996 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -40.947897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.947897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.947897 (E_RNA) where: Base-Base interactions energy: -10.094 where: short stacking energy: -10.094 Base-Backbone interact. energy: -0.078 local terms energy: -30.775564 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -1.889 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -43.278349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.278349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.278349 (E_RNA) where: Base-Base interactions energy: -9.724 where: short stacking energy: -9.481 Base-Backbone interact. energy: -0.306 local terms energy: -33.248096 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -42.003301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.003301 (E_RNA) where: Base-Base interactions energy: -5.889 where: short stacking energy: -5.889 Base-Backbone interact. energy: -0.690 local terms energy: -35.424505 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -53.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.673507 (E_RNA) where: Base-Base interactions energy: -18.502 where: short stacking energy: -11.021 Base-Backbone interact. energy: -0.031 local terms energy: -35.140636 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -4.196 flat angles P-C4'-P energy: -6.041 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -50.074653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.074653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.074653 (E_RNA) where: Base-Base interactions energy: -13.876 where: short stacking energy: -13.876 Base-Backbone interact. energy: -0.090 local terms energy: -36.108777 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -1.002 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -46.935396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.935396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.935396 (E_RNA) where: Base-Base interactions energy: -12.722 where: short stacking energy: -12.722 Base-Backbone interact. energy: -0.186 local terms energy: -34.026795 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -44.066623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.066623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.066623 (E_RNA) where: Base-Base interactions energy: -11.799 where: short stacking energy: -10.522 Base-Backbone interact. energy: -0.697 local terms energy: -31.570306 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -0.148 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -47.164501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.164501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.164501 (E_RNA) where: Base-Base interactions energy: -13.241 where: short stacking energy: -13.241 Base-Backbone interact. energy: -0.127 local terms energy: -33.796381 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -8.205 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -42.843885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.843885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.843885 (E_RNA) where: Base-Base interactions energy: -6.402 where: short stacking energy: -2.827 Base-Backbone interact. energy: -0.131 local terms energy: -36.310501 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -7.980 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -43.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.336724 (E_RNA) where: Base-Base interactions energy: -8.593 where: short stacking energy: -8.593 Base-Backbone interact. energy: -0.075 local terms energy: -34.668455 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -5.532 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -40.915177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.915177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.915177 (E_RNA) where: Base-Base interactions energy: -8.002 where: short stacking energy: -3.847 Base-Backbone interact. energy: -0.087 local terms energy: -32.826253 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -5.553 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -40.020911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.020911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.020911 (E_RNA) where: Base-Base interactions energy: -9.410 where: short stacking energy: -8.662 Base-Backbone interact. energy: -0.139 local terms energy: -30.472099 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -37.704107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.704107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.704107 (E_RNA) where: Base-Base interactions energy: -8.846 where: short stacking energy: -8.846 Base-Backbone interact. energy: -0.029 local terms energy: -28.829065 where: bonds (distance) C4'-P energy: -6.651 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -55.749869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.749869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.749869 (E_RNA) where: Base-Base interactions energy: -14.955 where: short stacking energy: -14.955 Base-Backbone interact. energy: -0.002 local terms energy: -40.793104 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -52.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.088304 (E_RNA) where: Base-Base interactions energy: -14.701 where: short stacking energy: -14.701 Base-Backbone interact. energy: -0.142 local terms energy: -37.245858 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -53.520937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.520937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.520937 (E_RNA) where: Base-Base interactions energy: -15.182 where: short stacking energy: -15.182 Base-Backbone interact. energy: -0.002 local terms energy: -38.337338 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -50.348052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.348052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.348052 (E_RNA) where: Base-Base interactions energy: -16.899 where: short stacking energy: -13.120 Base-Backbone interact. energy: -0.008 local terms energy: -33.441349 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -45.312826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.312826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.312826 (E_RNA) where: Base-Base interactions energy: -10.678 where: short stacking energy: -10.678 Base-Backbone interact. energy: -0.087 local terms energy: -34.548297 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -43.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.602595 (E_RNA) where: Base-Base interactions energy: -9.388 where: short stacking energy: -9.271 Base-Backbone interact. energy: 0.266 local terms energy: -34.481125 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -45.955227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.955227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.955227 (E_RNA) where: Base-Base interactions energy: -10.276 where: short stacking energy: -10.276 Base-Backbone interact. energy: -0.094 local terms energy: -35.585897 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -43.905262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.905262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.905262 (E_RNA) where: Base-Base interactions energy: -11.893 where: short stacking energy: -9.352 Base-Backbone interact. energy: -0.012 local terms energy: -32.000343 where: bonds (distance) C4'-P energy: -5.669 bonds (distance) P-C4' energy: -7.225 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -6.915 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -37.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.530826 (E_RNA) where: Base-Base interactions energy: -9.780 where: short stacking energy: -8.419 Base-Backbone interact. energy: -0.029 local terms energy: -27.722265 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -43.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.610557 (E_RNA) where: Base-Base interactions energy: -8.072 where: short stacking energy: -8.072 Base-Backbone interact. energy: -0.001 local terms energy: -35.537232 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -54.336783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.336783 (E_RNA) where: Base-Base interactions energy: -16.550 where: short stacking energy: -16.550 Base-Backbone interact. energy: -0.101 local terms energy: -37.685967 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -55.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.540603 (E_RNA) where: Base-Base interactions energy: -18.757 where: short stacking energy: -14.522 Base-Backbone interact. energy: -0.000 local terms energy: -36.783341 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -50.251841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.251841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.251841 (E_RNA) where: Base-Base interactions energy: -11.078 where: short stacking energy: -11.078 Base-Backbone interact. energy: -0.013 local terms energy: -39.160686 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -46.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.945018 (E_RNA) where: Base-Base interactions energy: -9.415 where: short stacking energy: -9.415 Base-Backbone interact. energy: -0.007 local terms energy: -37.522967 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -49.016858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.016858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.016858 (E_RNA) where: Base-Base interactions energy: -9.829 where: short stacking energy: -9.829 Base-Backbone interact. energy: -0.071 local terms energy: -39.116765 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -47.766405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.766405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.766405 (E_RNA) where: Base-Base interactions energy: -11.187 where: short stacking energy: -11.187 Base-Backbone interact. energy: -0.000 local terms energy: -36.579243 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -39.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.992444 (E_RNA) where: Base-Base interactions energy: -12.203 where: short stacking energy: -10.291 Base-Backbone interact. energy: -0.050 local terms energy: -27.739072 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -4.827 flat angles P-C4'-P energy: -1.503 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -39.141966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.141966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.141966 (E_RNA) where: Base-Base interactions energy: -7.774 where: short stacking energy: -7.774 Base-Backbone interact. energy: -0.201 local terms energy: -31.166873 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -4.911 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -2.347 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: 147 Temperature: 1.300000 Total energy: -40.420902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.420902 (E_RNA) where: Base-Base interactions energy: -7.776 where: short stacking energy: -7.776 Base-Backbone interact. energy: -0.048 local terms energy: -32.596996 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -34.968678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.968678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.968678 (E_RNA) where: Base-Base interactions energy: -3.320 where: short stacking energy: -3.320 Base-Backbone interact. energy: -0.461 local terms energy: -31.187177 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -49.460294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.460294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.460294 (E_RNA) where: Base-Base interactions energy: -12.550 where: short stacking energy: -12.550 Base-Backbone interact. energy: -0.006 local terms energy: -36.904445 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -3.128 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -53.787037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.787037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.787037 (E_RNA) where: Base-Base interactions energy: -15.199 where: short stacking energy: -15.199 Base-Backbone interact. energy: -0.001 local terms energy: -38.587620 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -51.314418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.314418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.314418 (E_RNA) where: Base-Base interactions energy: -11.767 where: short stacking energy: -10.490 Base-Backbone interact. energy: -0.001 local terms energy: -39.546951 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -46.704898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.704898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.704898 (E_RNA) where: Base-Base interactions energy: -13.656 where: short stacking energy: -9.745 Base-Backbone interact. energy: -0.307 local terms energy: -32.741218 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -54.130208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.130208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.130208 (E_RNA) where: Base-Base interactions energy: -16.688 where: short stacking energy: -12.445 Base-Backbone interact. energy: -0.009 local terms energy: -37.434105 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -47.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.176892 (E_RNA) where: Base-Base interactions energy: -10.666 where: short stacking energy: -8.596 Base-Backbone interact. energy: -0.059 local terms energy: -36.451241 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -44.418425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.418425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.418425 (E_RNA) where: Base-Base interactions energy: -13.620 where: short stacking energy: -13.620 Base-Backbone interact. energy: -0.607 local terms energy: -30.192266 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -37.596260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.596260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.596260 (E_RNA) where: Base-Base interactions energy: -4.509 where: short stacking energy: -4.509 Base-Backbone interact. energy: -0.166 local terms energy: -32.920832 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -0.320 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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -35.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.675663 (E_RNA) where: Base-Base interactions energy: -11.292 where: short stacking energy: -11.292 Base-Backbone interact. energy: -0.044 local terms energy: -24.339537 where: bonds (distance) C4'-P energy: -5.516 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -5.402 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: 0.961 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -38.347805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.347805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.347805 (E_RNA) where: Base-Base interactions energy: -12.789 where: short stacking energy: -8.348 Base-Backbone interact. energy: -0.407 local terms energy: -25.151543 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -4.221 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -7.794 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -49.979284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.979284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.979284 (E_RNA) where: Base-Base interactions energy: -15.273 where: short stacking energy: -14.521 Base-Backbone interact. energy: -0.750 local terms energy: -33.956999 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -56.194831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.194831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.194831 (E_RNA) where: Base-Base interactions energy: -16.433 where: short stacking energy: -16.433 Base-Backbone interact. energy: -0.000 local terms energy: -39.762133 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -54.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.468273 (E_RNA) where: Base-Base interactions energy: -17.073 where: short stacking energy: -11.467 Base-Backbone interact. energy: -0.095 local terms energy: -37.300486 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -44.238903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.238903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.238903 (E_RNA) where: Base-Base interactions energy: -11.603 where: short stacking energy: -8.875 Base-Backbone interact. energy: -0.264 local terms energy: -32.372254 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -47.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.477312 (E_RNA) where: Base-Base interactions energy: -11.560 where: short stacking energy: -9.927 Base-Backbone interact. energy: -0.001 local terms energy: -35.916967 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -43.254820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.254820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.254820 (E_RNA) where: Base-Base interactions energy: -9.616 where: short stacking energy: -7.812 Base-Backbone interact. energy: -0.510 local terms energy: -33.129187 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -42.950040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.950040 (E_RNA) where: Base-Base interactions energy: -8.759 where: short stacking energy: -7.471 Base-Backbone interact. energy: -0.099 local terms energy: -34.091486 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -40.123393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.123393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.123393 (E_RNA) where: Base-Base interactions energy: -9.589 where: short stacking energy: -9.589 Base-Backbone interact. energy: -0.100 local terms energy: -30.434055 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -7.196 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -37.870317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.870317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.870317 (E_RNA) where: Base-Base interactions energy: -6.034 where: short stacking energy: -6.100 Base-Backbone interact. energy: -0.925 local terms energy: -30.911678 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -40.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.985362 (E_RNA) where: Base-Base interactions energy: -11.431 where: short stacking energy: -10.860 Base-Backbone interact. energy: -0.081 local terms energy: -29.473440 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -55.175123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.175123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.175123 (E_RNA) where: Base-Base interactions energy: -21.164 where: short stacking energy: -16.282 Base-Backbone interact. energy: -0.118 local terms energy: -33.893606 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -5.807 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -53.970351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.970351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.970351 (E_RNA) where: Base-Base interactions energy: -16.225 where: short stacking energy: -15.477 Base-Backbone interact. energy: -0.000 local terms energy: -37.744906 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -9.219 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -47.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.354157 (E_RNA) where: Base-Base interactions energy: -12.097 where: short stacking energy: -5.243 Base-Backbone interact. energy: -0.038 local terms energy: -35.219015 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -7.319 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -48.662524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.662524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.662524 (E_RNA) where: Base-Base interactions energy: -11.844 where: short stacking energy: -11.844 Base-Backbone interact. energy: -0.149 local terms energy: -36.669187 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -40.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.464101 (E_RNA) where: Base-Base interactions energy: -7.714 where: short stacking energy: -4.409 Base-Backbone interact. energy: -0.213 local terms energy: -32.537047 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -49.212388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.212388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.212388 (E_RNA) where: Base-Base interactions energy: -15.501 where: short stacking energy: -7.257 Base-Backbone interact. energy: -0.101 local terms energy: -33.610853 where: bonds (distance) C4'-P energy: -7.813 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: 0.471 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -42.636120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.636120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.636120 (E_RNA) where: Base-Base interactions energy: -10.378 where: short stacking energy: -8.921 Base-Backbone interact. energy: -0.013 local terms energy: -32.245594 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -2.452 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -42.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.014298 (E_RNA) where: Base-Base interactions energy: -7.864 where: short stacking energy: -7.864 Base-Backbone interact. energy: -0.084 local terms energy: -34.066614 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -42.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.713169 (E_RNA) where: Base-Base interactions energy: -12.964 where: short stacking energy: -12.964 Base-Backbone interact. energy: -0.017 local terms energy: -29.732051 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -0.394 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -35.287602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.287602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.287602 (E_RNA) where: Base-Base interactions energy: -9.329 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.306 local terms energy: -25.653018 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -1.058 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -55.090941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.090941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.090941 (E_RNA) where: Base-Base interactions energy: -16.700 where: short stacking energy: -16.892 Base-Backbone interact. energy: 0.140 local terms energy: -38.530841 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -4.651 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -55.081042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.081042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.081042 (E_RNA) where: Base-Base interactions energy: -15.521 where: short stacking energy: -15.521 Base-Backbone interact. energy: -0.076 local terms energy: -39.483645 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -41.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.856672 (E_RNA) where: Base-Base interactions energy: -14.953 where: short stacking energy: -12.835 Base-Backbone interact. energy: -0.266 local terms energy: -26.638206 where: bonds (distance) C4'-P energy: -7.337 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: 2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -47.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.366138 (E_RNA) where: Base-Base interactions energy: -13.668 where: short stacking energy: -8.191 Base-Backbone interact. energy: -0.148 local terms energy: -33.550604 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -45.526829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.526829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.526829 (E_RNA) where: Base-Base interactions energy: -9.262 where: short stacking energy: -9.562 Base-Backbone interact. energy: -0.039 local terms energy: -36.225222 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -4.654 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -49.725008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.725008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.725008 (E_RNA) where: Base-Base interactions energy: -18.828 where: short stacking energy: -14.375 Base-Backbone interact. energy: 0.320 local terms energy: -31.217327 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -3.454 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -41.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.616608 (E_RNA) where: Base-Base interactions energy: -9.532 where: short stacking energy: -9.532 Base-Backbone interact. energy: -0.080 local terms energy: -32.004014 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -4.987 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -40.714325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.714325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.714325 (E_RNA) where: Base-Base interactions energy: -10.750 where: short stacking energy: -10.750 Base-Backbone interact. energy: -0.280 local terms energy: -29.684199 where: bonds (distance) C4'-P energy: -6.724 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -40.893429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.893429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.893429 (E_RNA) where: Base-Base interactions energy: -8.859 where: short stacking energy: -7.074 Base-Backbone interact. energy: -0.116 local terms energy: -31.918412 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -9.868 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -45.387304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.387304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.387304 (E_RNA) where: Base-Base interactions energy: -14.702 where: short stacking energy: -9.536 Base-Backbone interact. energy: -0.001 local terms energy: -30.684025 where: bonds (distance) C4'-P energy: -5.872 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -6.457 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -56.809287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.809287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.809287 (E_RNA) where: Base-Base interactions energy: -18.626 where: short stacking energy: -15.687 Base-Backbone interact. energy: -0.106 local terms energy: -38.076607 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: 0.473 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -52.191897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.191897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.191897 (E_RNA) where: Base-Base interactions energy: -15.658 where: short stacking energy: -14.832 Base-Backbone interact. energy: -0.002 local terms energy: -36.532099 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -49.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.113265 (E_RNA) where: Base-Base interactions energy: -14.263 where: short stacking energy: -12.152 Base-Backbone interact. energy: -0.328 local terms energy: -34.522230 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -46.696285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.696285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.696285 (E_RNA) where: Base-Base interactions energy: -11.784 where: short stacking energy: -11.784 Base-Backbone interact. energy: -0.745 local terms energy: -34.166946 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -4.313 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -46.436771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.436771 (E_RNA) where: Base-Base interactions energy: -7.064 where: short stacking energy: -7.064 Base-Backbone interact. energy: -0.040 local terms energy: -39.333241 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -46.295496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.295496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.295496 (E_RNA) where: Base-Base interactions energy: -10.521 where: short stacking energy: -8.653 Base-Backbone interact. energy: -0.163 local terms energy: -35.611332 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -44.752093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.752093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.752093 (E_RNA) where: Base-Base interactions energy: -9.627 where: short stacking energy: -7.846 Base-Backbone interact. energy: -0.124 local terms energy: -35.001783 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -44.595521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.595521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.595521 (E_RNA) where: Base-Base interactions energy: -13.191 where: short stacking energy: -13.191 Base-Backbone interact. energy: -0.100 local terms energy: -31.304964 where: bonds (distance) C4'-P energy: -5.194 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.220 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -44.824116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.824116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.824116 (E_RNA) where: Base-Base interactions energy: -8.884 where: short stacking energy: -4.503 Base-Backbone interact. energy: -1.203 local terms energy: -34.736771 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -41.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.627681 (E_RNA) where: Base-Base interactions energy: -9.836 where: short stacking energy: -6.092 Base-Backbone interact. energy: -0.044 local terms energy: -31.747984 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -57.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.731678 (E_RNA) where: Base-Base interactions energy: -15.584 where: short stacking energy: -15.584 Base-Backbone interact. energy: -0.000 local terms energy: -42.147888 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -7.946 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -55.049313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.049313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.049313 (E_RNA) where: Base-Base interactions energy: -15.958 where: short stacking energy: -16.115 Base-Backbone interact. energy: -0.000 local terms energy: -39.091458 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -45.675988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.675988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.675988 (E_RNA) where: Base-Base interactions energy: -11.627 where: short stacking energy: -11.442 Base-Backbone interact. energy: -0.088 local terms energy: -33.961655 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -43.697737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.697737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.697737 (E_RNA) where: Base-Base interactions energy: -11.234 where: short stacking energy: -10.921 Base-Backbone interact. energy: -0.140 local terms energy: -32.324179 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -46.250645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.250645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.250645 (E_RNA) where: Base-Base interactions energy: -17.527 where: short stacking energy: -17.527 Base-Backbone interact. energy: -0.254 local terms energy: -28.470051 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -4.706 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -42.191709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.191709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.191709 (E_RNA) where: Base-Base interactions energy: -7.287 where: short stacking energy: -7.287 Base-Backbone interact. energy: -0.142 local terms energy: -34.763113 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -6.699 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -44.393103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.393103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.393103 (E_RNA) where: Base-Base interactions energy: -12.745 where: short stacking energy: -8.801 Base-Backbone interact. energy: 0.753 local terms energy: -32.401062 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -6.655 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -39.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.991590 (E_RNA) where: Base-Base interactions energy: -5.478 where: short stacking energy: -5.478 Base-Backbone interact. energy: -0.088 local terms energy: -34.425823 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -5.431 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: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -40.125030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.125030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.125030 (E_RNA) where: Base-Base interactions energy: -14.057 where: short stacking energy: -8.975 Base-Backbone interact. energy: -0.186 local terms energy: -25.881347 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -41.967699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.967699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.967699 (E_RNA) where: Base-Base interactions energy: -13.285 where: short stacking energy: -7.196 Base-Backbone interact. energy: -0.056 local terms energy: -28.626616 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: 1.597 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -54.638101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.638101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.638101 (E_RNA) where: Base-Base interactions energy: -14.966 where: short stacking energy: -14.966 Base-Backbone interact. energy: -0.013 local terms energy: -39.659541 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -5.725 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -51.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.887883 (E_RNA) where: Base-Base interactions energy: -18.693 where: short stacking energy: -10.816 Base-Backbone interact. energy: -0.054 local terms energy: -33.140301 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -9.465 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -52.778752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.778752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.778752 (E_RNA) where: Base-Base interactions energy: -13.478 where: short stacking energy: -11.582 Base-Backbone interact. energy: -0.166 local terms energy: -39.134617 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -48.158248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.158248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.158248 (E_RNA) where: Base-Base interactions energy: -13.752 where: short stacking energy: -13.752 Base-Backbone interact. energy: -0.052 local terms energy: -34.353563 where: bonds (distance) C4'-P energy: -5.101 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -43.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.553125 (E_RNA) where: Base-Base interactions energy: -10.285 where: short stacking energy: -9.680 Base-Backbone interact. energy: -0.497 local terms energy: -32.770659 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: 1.244 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -48.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.439001 (E_RNA) where: Base-Base interactions energy: -17.110 where: short stacking energy: -9.718 Base-Backbone interact. energy: -0.087 local terms energy: -31.241341 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -7.215 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -46.808603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.808603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.808603 (E_RNA) where: Base-Base interactions energy: -14.856 where: short stacking energy: -9.171 Base-Backbone interact. energy: -0.837 local terms energy: -31.115025 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -38.284891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.284891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.284891 (E_RNA) where: Base-Base interactions energy: -4.725 where: short stacking energy: -4.725 Base-Backbone interact. energy: -0.599 local terms energy: -32.960830 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -36.811929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.811929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.811929 (E_RNA) where: Base-Base interactions energy: -7.019 where: short stacking energy: -5.970 Base-Backbone interact. energy: -0.062 local terms energy: -29.730835 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -3.656 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -1.322 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -36.988488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.988488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.988488 (E_RNA) where: Base-Base interactions energy: -1.788 where: short stacking energy: -1.788 Base-Backbone interact. energy: -0.004 local terms energy: -35.197044 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -51.243108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.243108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.243108 (E_RNA) where: Base-Base interactions energy: -16.034 where: short stacking energy: -13.933 Base-Backbone interact. energy: -0.002 local terms energy: -35.207386 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -54.328517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.328517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.328517 (E_RNA) where: Base-Base interactions energy: -17.222 where: short stacking energy: -14.839 Base-Backbone interact. energy: -0.493 local terms energy: -36.613850 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -49.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.804254 (E_RNA) where: Base-Base interactions energy: -15.324 where: short stacking energy: -13.667 Base-Backbone interact. energy: -0.002 local terms energy: -34.478393 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -7.383 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -3.442 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -49.280587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.280587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.280587 (E_RNA) where: Base-Base interactions energy: -11.606 where: short stacking energy: -11.606 Base-Backbone interact. energy: -0.067 local terms energy: -37.608125 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -6.738 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -49.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.968470 (E_RNA) where: Base-Base interactions energy: -15.261 where: short stacking energy: -15.467 Base-Backbone interact. energy: -0.211 local terms energy: -34.496243 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -6.081 flat angles P-C4'-P energy: -7.011 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -45.109980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.109980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.109980 (E_RNA) where: Base-Base interactions energy: -11.179 where: short stacking energy: -8.559 Base-Backbone interact. energy: -0.052 local terms energy: -33.879097 where: bonds (distance) C4'-P energy: -7.487 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -43.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.286819 (E_RNA) where: Base-Base interactions energy: -10.513 where: short stacking energy: -10.513 Base-Backbone interact. energy: -0.113 local terms energy: -32.660563 where: bonds (distance) C4'-P energy: -7.761 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -5.515 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -38.800615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.800615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.800615 (E_RNA) where: Base-Base interactions energy: -10.062 where: short stacking energy: -9.388 Base-Backbone interact. energy: -0.035 local terms energy: -28.703506 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -40.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.665106 (E_RNA) where: Base-Base interactions energy: -9.056 where: short stacking energy: -9.056 Base-Backbone interact. energy: -0.066 local terms energy: -31.542994 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -5.255 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -38.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.891751 (E_RNA) where: Base-Base interactions energy: -8.579 where: short stacking energy: -8.579 Base-Backbone interact. energy: -0.194 local terms energy: -30.118259 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -51.874037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.874037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.874037 (E_RNA) where: Base-Base interactions energy: -20.307 where: short stacking energy: -14.221 Base-Backbone interact. energy: -0.028 local terms energy: -31.538327 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -6.081 flat angles P-C4'-P energy: -3.031 tors. eta vs tors. theta energy: -1.629 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -49.416696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.416696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.416696 (E_RNA) where: Base-Base interactions energy: -14.384 where: short stacking energy: -9.555 Base-Backbone interact. energy: -0.353 local terms energy: -34.679528 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -6.877 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -51.004750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.004750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.004750 (E_RNA) where: Base-Base interactions energy: -11.248 where: short stacking energy: -11.248 Base-Backbone interact. energy: -0.256 local terms energy: -39.500704 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -48.131991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.131991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.131991 (E_RNA) where: Base-Base interactions energy: -13.755 where: short stacking energy: -7.989 Base-Backbone interact. energy: -0.751 local terms energy: -33.625238 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -47.451873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.451873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.451873 (E_RNA) where: Base-Base interactions energy: -16.349 where: short stacking energy: -16.449 Base-Backbone interact. energy: -0.174 local terms energy: -30.928964 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.759 flat angles P-C4'-P energy: -3.689 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -45.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.049499 (E_RNA) where: Base-Base interactions energy: -9.726 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.002 local terms energy: -35.322024 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -5.168 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -41.871430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.871430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.871430 (E_RNA) where: Base-Base interactions energy: -10.867 where: short stacking energy: -10.867 Base-Backbone interact. energy: -0.018 local terms energy: -30.986840 where: bonds (distance) C4'-P energy: -5.611 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -1.957 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -39.676221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.676221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.676221 (E_RNA) where: Base-Base interactions energy: -8.274 where: short stacking energy: -8.274 Base-Backbone interact. energy: -0.196 local terms energy: -31.206659 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -41.116469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.116469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.116469 (E_RNA) where: Base-Base interactions energy: -8.539 where: short stacking energy: -8.539 Base-Backbone interact. energy: -0.035 local terms energy: -32.542076 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -0.441 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -42.216979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.216979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.216979 (E_RNA) where: Base-Base interactions energy: -12.966 where: short stacking energy: -3.442 Base-Backbone interact. energy: -0.732 local terms energy: -28.519618 where: bonds (distance) C4'-P energy: -6.174 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -5.482 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -56.192161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.192161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.192161 (E_RNA) where: Base-Base interactions energy: -16.830 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.912 local terms energy: -38.450405 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -54.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.248229 (E_RNA) where: Base-Base interactions energy: -15.049 where: short stacking energy: -15.049 Base-Backbone interact. energy: -0.004 local terms energy: -39.194469 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -6.776 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -51.543101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.543101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.543101 (E_RNA) where: Base-Base interactions energy: -18.223 where: short stacking energy: -16.580 Base-Backbone interact. energy: -0.131 local terms energy: -33.189062 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -48.129150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.129150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.129150 (E_RNA) where: Base-Base interactions energy: -13.944 where: short stacking energy: -10.454 Base-Backbone interact. energy: -0.001 local terms energy: -34.184938 where: bonds (distance) C4'-P energy: -6.431 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -5.332 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -45.376724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.376724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.376724 (E_RNA) where: Base-Base interactions energy: -9.888 where: short stacking energy: -9.888 Base-Backbone interact. energy: -0.204 local terms energy: -35.284155 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -45.649392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.649392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.649392 (E_RNA) where: Base-Base interactions energy: -11.478 where: short stacking energy: -11.478 Base-Backbone interact. energy: -0.295 local terms energy: -33.876784 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -40.230176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.230176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.230176 (E_RNA) where: Base-Base interactions energy: -11.227 where: short stacking energy: -6.420 Base-Backbone interact. energy: -0.110 local terms energy: -28.893469 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -2.528 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -44.728092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.728092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.728092 (E_RNA) where: Base-Base interactions energy: -9.327 where: short stacking energy: -7.589 Base-Backbone interact. energy: -1.475 local terms energy: -33.926351 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -38.827906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.827906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.827906 (E_RNA) where: Base-Base interactions energy: -10.261 where: short stacking energy: -6.406 Base-Backbone interact. energy: -0.109 local terms energy: -28.457261 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -3.071 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -39.892903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.892903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.892903 (E_RNA) where: Base-Base interactions energy: -9.563 where: short stacking energy: -10.424 Base-Backbone interact. energy: -0.183 local terms energy: -30.146133 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -52.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.175481 (E_RNA) where: Base-Base interactions energy: -16.101 where: short stacking energy: -12.836 Base-Backbone interact. energy: -0.027 local terms energy: -36.047740 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -47.839197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.839197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.839197 (E_RNA) where: Base-Base interactions energy: -12.671 where: short stacking energy: -12.671 Base-Backbone interact. energy: -0.086 local terms energy: -35.082492 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -47.380326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.380326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.380326 (E_RNA) where: Base-Base interactions energy: -11.653 where: short stacking energy: -10.871 Base-Backbone interact. energy: -0.134 local terms energy: -35.593567 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -48.598140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.598140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.598140 (E_RNA) where: Base-Base interactions energy: -13.980 where: short stacking energy: -9.701 Base-Backbone interact. energy: -0.147 local terms energy: -34.471710 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -48.476952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.476952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.476952 (E_RNA) where: Base-Base interactions energy: -14.627 where: short stacking energy: -14.627 Base-Backbone interact. energy: -0.032 local terms energy: -33.817649 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -43.758678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.758678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.758678 (E_RNA) where: Base-Base interactions energy: -10.364 where: short stacking energy: -9.635 Base-Backbone interact. energy: -0.034 local terms energy: -33.361103 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -5.656 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: 0.171 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -41.254510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.254510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.254510 (E_RNA) where: Base-Base interactions energy: -8.024 where: short stacking energy: -3.923 Base-Backbone interact. energy: 0.395 local terms energy: -33.625059 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -42.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.034969 (E_RNA) where: Base-Base interactions energy: -15.001 where: short stacking energy: -9.356 Base-Backbone interact. energy: -0.251 local terms energy: -26.783146 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -41.961776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.961776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.961776 (E_RNA) where: Base-Base interactions energy: -8.371 where: short stacking energy: -8.371 Base-Backbone interact. energy: -0.117 local terms energy: -33.472818 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -34.314814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.314814 (E_RNA) where: Base-Base interactions energy: -3.915 where: short stacking energy: -3.915 Base-Backbone interact. energy: -0.034 local terms energy: -30.366468 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -3.235 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -58.515688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.515688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.515688 (E_RNA) where: Base-Base interactions energy: -22.270 where: short stacking energy: -13.528 Base-Backbone interact. energy: -0.037 local terms energy: -36.208977 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -8.344 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -51.007068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.007068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.007068 (E_RNA) where: Base-Base interactions energy: -12.505 where: short stacking energy: -9.175 Base-Backbone interact. energy: -0.346 local terms energy: -38.156212 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -54.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.506667 (E_RNA) where: Base-Base interactions energy: -17.444 where: short stacking energy: -17.444 Base-Backbone interact. energy: -0.009 local terms energy: -37.052991 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -3.432 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -57.215148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.215148 (E_RNA) where: Base-Base interactions energy: -13.803 where: short stacking energy: -13.803 Base-Backbone interact. energy: -0.016 local terms energy: -43.396206 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -10.604 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -42.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.851639 (E_RNA) where: Base-Base interactions energy: -8.873 where: short stacking energy: -8.873 Base-Backbone interact. energy: -0.005 local terms energy: -33.974298 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -4.264 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -46.905679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.905679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.905679 (E_RNA) where: Base-Base interactions energy: -8.575 where: short stacking energy: -8.575 Base-Backbone interact. energy: -0.038 local terms energy: -38.292730 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.021 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -40.406072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.406072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.406072 (E_RNA) where: Base-Base interactions energy: -9.486 where: short stacking energy: -9.486 Base-Backbone interact. energy: -0.011 local terms energy: -30.909011 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -1.948 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -41.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.190111 (E_RNA) where: Base-Base interactions energy: -12.740 where: short stacking energy: -12.740 Base-Backbone interact. energy: -0.000 local terms energy: -28.449456 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -46.659607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.659607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.659607 (E_RNA) where: Base-Base interactions energy: -8.630 where: short stacking energy: -7.791 Base-Backbone interact. energy: -0.201 local terms energy: -37.829211 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -37.115934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.115934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.115934 (E_RNA) where: Base-Base interactions energy: -9.158 where: short stacking energy: -9.158 Base-Backbone interact. energy: -0.074 local terms energy: -27.884111 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -55.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.625073 (E_RNA) where: Base-Base interactions energy: -17.463 where: short stacking energy: -16.853 Base-Backbone interact. energy: -1.214 local terms energy: -36.947489 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -4.420 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -49.631317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.631317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.631317 (E_RNA) where: Base-Base interactions energy: -15.193 where: short stacking energy: -10.613 Base-Backbone interact. energy: -0.250 local terms energy: -34.187910 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -49.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.687814 (E_RNA) where: Base-Base interactions energy: -15.343 where: short stacking energy: -3.095 Base-Backbone interact. energy: -0.345 local terms energy: -33.999838 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.502 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: 0.913 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -44.848747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.848747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.848747 (E_RNA) where: Base-Base interactions energy: -10.001 where: short stacking energy: -10.001 Base-Backbone interact. energy: -0.010 local terms energy: -34.837408 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -46.205033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.205033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.205033 (E_RNA) where: Base-Base interactions energy: -9.585 where: short stacking energy: -6.747 Base-Backbone interact. energy: -0.040 local terms energy: -36.580120 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -1.916 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -43.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.770648 (E_RNA) where: Base-Base interactions energy: -11.077 where: short stacking energy: -11.077 Base-Backbone interact. energy: -0.035 local terms energy: -32.658555 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -0.825 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -44.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.166037 (E_RNA) where: Base-Base interactions energy: -13.573 where: short stacking energy: -12.785 Base-Backbone interact. energy: -0.212 local terms energy: -30.381276 where: bonds (distance) C4'-P energy: -5.668 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -4.483 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -43.516599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.516599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.516599 (E_RNA) where: Base-Base interactions energy: -11.514 where: short stacking energy: -11.514 Base-Backbone interact. energy: -0.146 local terms energy: -31.856660 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -37.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.786845 (E_RNA) where: Base-Base interactions energy: -7.380 where: short stacking energy: -6.586 Base-Backbone interact. energy: -0.030 local terms energy: -30.377062 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -3.917 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -40.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.622972 (E_RNA) where: Base-Base interactions energy: -8.387 where: short stacking energy: -8.387 Base-Backbone interact. energy: -0.689 local terms energy: -31.547407 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -8.749 flat angles C4'-P-C4' energy: -4.283 flat angles P-C4'-P energy: -6.337 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -52.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.862245 (E_RNA) where: Base-Base interactions energy: -12.418 where: short stacking energy: -11.266 Base-Backbone interact. energy: -0.001 local terms energy: -40.443689 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -5.910 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: 161 Temperature: 0.950000 Total energy: -62.006196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.006196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.006196 (E_RNA) where: Base-Base interactions energy: -23.653 where: short stacking energy: -15.452 Base-Backbone interact. energy: -0.440 local terms energy: -37.913561 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -49.791010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.791010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.791010 (E_RNA) where: Base-Base interactions energy: -17.613 where: short stacking energy: -10.634 Base-Backbone interact. energy: -0.062 local terms energy: -32.116100 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -5.430 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -50.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.131497 (E_RNA) where: Base-Base interactions energy: -14.780 where: short stacking energy: -10.323 Base-Backbone interact. energy: -0.502 local terms energy: -34.850063 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -48.776380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.776380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.776380 (E_RNA) where: Base-Base interactions energy: -12.296 where: short stacking energy: -12.296 Base-Backbone interact. energy: -0.021 local terms energy: -36.459871 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -2.790 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -40.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.734410 (E_RNA) where: Base-Base interactions energy: -8.445 where: short stacking energy: -8.445 Base-Backbone interact. energy: -0.029 local terms energy: -32.260879 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -1.616 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -37.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.180369 (E_RNA) where: Base-Base interactions energy: -7.911 where: short stacking energy: -7.911 Base-Backbone interact. energy: 0.166 local terms energy: -29.434638 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -41.746980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.746980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.746980 (E_RNA) where: Base-Base interactions energy: -9.888 where: short stacking energy: -9.888 Base-Backbone interact. energy: -0.090 local terms energy: -31.769629 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -0.619 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -39.241629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.241629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.241629 (E_RNA) where: Base-Base interactions energy: -6.891 where: short stacking energy: -6.891 Base-Backbone interact. energy: -0.076 local terms energy: -32.274319 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -35.921816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.921816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.921816 (E_RNA) where: Base-Base interactions energy: -7.392 where: short stacking energy: -7.392 Base-Backbone interact. energy: -0.036 local terms energy: -28.493156 where: bonds (distance) C4'-P energy: -6.446 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -53.822225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.822225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.822225 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -9.588 Base-Backbone interact. energy: -1.494 local terms energy: -39.531846 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -49.129719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.129719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.129719 (E_RNA) where: Base-Base interactions energy: -13.170 where: short stacking energy: -13.170 Base-Backbone interact. energy: -0.020 local terms energy: -35.939509 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -1.080 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -49.056271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.056271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.056271 (E_RNA) where: Base-Base interactions energy: -9.582 where: short stacking energy: -9.582 Base-Backbone interact. energy: -0.067 local terms energy: -39.406747 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -47.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.622315 (E_RNA) where: Base-Base interactions energy: -14.531 where: short stacking energy: -10.461 Base-Backbone interact. energy: -0.251 local terms energy: -32.840422 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -44.846739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.846739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.846739 (E_RNA) where: Base-Base interactions energy: -13.901 where: short stacking energy: -7.338 Base-Backbone interact. energy: 0.373 local terms energy: -31.318669 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -47.645522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.645522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.645522 (E_RNA) where: Base-Base interactions energy: -11.996 where: short stacking energy: -10.838 Base-Backbone interact. energy: -0.134 local terms energy: -35.515504 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -6.995 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -41.603824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.603824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.603824 (E_RNA) where: Base-Base interactions energy: -14.185 where: short stacking energy: -8.102 Base-Backbone interact. energy: -0.009 local terms energy: -27.409915 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -44.426256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.426256 (E_RNA) where: Base-Base interactions energy: -8.546 where: short stacking energy: -6.219 Base-Backbone interact. energy: -0.357 local terms energy: -35.523574 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -1.665 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: 162 Temperature: 1.300000 Total energy: -43.791338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.791338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.791338 (E_RNA) where: Base-Base interactions energy: -15.089 where: short stacking energy: -8.997 Base-Backbone interact. energy: -0.040 local terms energy: -28.662465 where: bonds (distance) C4'-P energy: -6.944 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -37.308244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.308244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.308244 (E_RNA) where: Base-Base interactions energy: -6.702 where: short stacking energy: -6.702 Base-Backbone interact. energy: -0.121 local terms energy: -30.485802 where: bonds (distance) C4'-P energy: -6.352 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -0.243 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -57.055014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.055014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.055014 (E_RNA) where: Base-Base interactions energy: -16.448 where: short stacking energy: -12.562 Base-Backbone interact. energy: 0.143 local terms energy: -40.750773 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -53.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.357613 (E_RNA) where: Base-Base interactions energy: -16.955 where: short stacking energy: -15.299 Base-Backbone interact. energy: -0.067 local terms energy: -36.335672 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -50.153297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.153297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.153297 (E_RNA) where: Base-Base interactions energy: -13.599 where: short stacking energy: -13.599 Base-Backbone interact. energy: -0.107 local terms energy: -36.447809 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -56.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.745216 (E_RNA) where: Base-Base interactions energy: -22.313 where: short stacking energy: -16.531 Base-Backbone interact. energy: -0.005 local terms energy: -34.426611 where: bonds (distance) C4'-P energy: -7.805 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -46.305887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.305887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.305887 (E_RNA) where: Base-Base interactions energy: -9.152 where: short stacking energy: -8.050 Base-Backbone interact. energy: -0.072 local terms energy: -37.081856 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -47.266358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.266358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.266358 (E_RNA) where: Base-Base interactions energy: -8.725 where: short stacking energy: -8.925 Base-Backbone interact. energy: -0.891 local terms energy: -37.650018 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -44.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.716408 (E_RNA) where: Base-Base interactions energy: -13.108 where: short stacking energy: -11.187 Base-Backbone interact. energy: 0.199 local terms energy: -31.807439 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 1.837 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -43.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.582655 (E_RNA) where: Base-Base interactions energy: -15.159 where: short stacking energy: -11.484 Base-Backbone interact. energy: -0.741 local terms energy: -27.681853 where: bonds (distance) C4'-P energy: -5.909 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -41.689839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.689839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.689839 (E_RNA) where: Base-Base interactions energy: -6.888 where: short stacking energy: -6.888 Base-Backbone interact. energy: -0.089 local terms energy: -34.712859 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -9.554 flat angles C4'-P-C4' energy: -5.628 flat angles P-C4'-P energy: -6.713 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -40.169983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.169983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.169983 (E_RNA) where: Base-Base interactions energy: -13.286 where: short stacking energy: -10.365 Base-Backbone interact. energy: -0.438 local terms energy: -26.445487 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -9.085 flat angles C4'-P-C4' energy: -5.379 flat angles P-C4'-P energy: -3.600 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -51.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.773893 (E_RNA) where: Base-Base interactions energy: -17.079 where: short stacking energy: -14.151 Base-Backbone interact. energy: -0.109 local terms energy: -34.586328 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -3.670 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -56.132332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.132332 (E_RNA) where: Base-Base interactions energy: -14.708 where: short stacking energy: -14.708 Base-Backbone interact. energy: -0.015 local terms energy: -41.409689 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -47.181477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.181477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.181477 (E_RNA) where: Base-Base interactions energy: -13.670 where: short stacking energy: -12.699 Base-Backbone interact. energy: -0.102 local terms energy: -33.410429 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -51.316612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.316612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.316612 (E_RNA) where: Base-Base interactions energy: -13.515 where: short stacking energy: -13.515 Base-Backbone interact. energy: -0.001 local terms energy: -37.800918 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -49.747241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.747241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.747241 (E_RNA) where: Base-Base interactions energy: -11.681 where: short stacking energy: -11.681 Base-Backbone interact. energy: -0.077 local terms energy: -37.989321 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -5.774 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -46.984796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.984796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.984796 (E_RNA) where: Base-Base interactions energy: -11.970 where: short stacking energy: -11.970 Base-Backbone interact. energy: -0.069 local terms energy: -34.945759 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -1.566 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -42.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.398718 (E_RNA) where: Base-Base interactions energy: -8.251 where: short stacking energy: -6.663 Base-Backbone interact. energy: -0.003 local terms energy: -34.144838 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -43.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.568671 (E_RNA) where: Base-Base interactions energy: -9.750 where: short stacking energy: -9.750 Base-Backbone interact. energy: -0.086 local terms energy: -33.732919 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -39.901395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.901395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.901395 (E_RNA) where: Base-Base interactions energy: -9.255 where: short stacking energy: -9.255 Base-Backbone interact. energy: -0.499 local terms energy: -30.148175 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -38.963554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.963554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.963554 (E_RNA) where: Base-Base interactions energy: -9.836 where: short stacking energy: -9.836 Base-Backbone interact. energy: -0.189 local terms energy: -28.938375 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -4.893 flat angles C4'-P-C4' energy: -2.513 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -3.635 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -49.042104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.042104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.042104 (E_RNA) where: Base-Base interactions energy: -15.193 where: short stacking energy: -12.510 Base-Backbone interact. energy: -0.015 local terms energy: -33.834846 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -5.082 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -50.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.377115 (E_RNA) where: Base-Base interactions energy: -14.041 where: short stacking energy: -14.041 Base-Backbone interact. energy: -0.068 local terms energy: -36.268509 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: 0.327 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -54.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.750240 (E_RNA) where: Base-Base interactions energy: -17.513 where: short stacking energy: -13.799 Base-Backbone interact. energy: -0.001 local terms energy: -37.236265 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -5.557 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -4.510 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: 165 Temperature: 1.050000 Total energy: -45.602950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.602950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.602950 (E_RNA) where: Base-Base interactions energy: -13.012 where: short stacking energy: -12.399 Base-Backbone interact. energy: -0.007 local terms energy: -32.584711 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -46.943033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.943033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.943033 (E_RNA) where: Base-Base interactions energy: -14.223 where: short stacking energy: -14.223 Base-Backbone interact. energy: -0.000 local terms energy: -32.719862 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -43.301875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.301875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.301875 (E_RNA) where: Base-Base interactions energy: -9.990 where: short stacking energy: -7.527 Base-Backbone interact. energy: -0.000 local terms energy: -33.311430 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -0.678 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -44.220931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.220931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.220931 (E_RNA) where: Base-Base interactions energy: -13.870 where: short stacking energy: -13.870 Base-Backbone interact. energy: -0.004 local terms energy: -30.346293 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -40.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.717456 (E_RNA) where: Base-Base interactions energy: -6.127 where: short stacking energy: -6.127 Base-Backbone interact. energy: -0.044 local terms energy: -34.546873 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -38.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.916476 (E_RNA) where: Base-Base interactions energy: -4.573 where: short stacking energy: -5.505 Base-Backbone interact. energy: -0.003 local terms energy: -34.340132 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -6.534 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -43.197335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.197335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.197335 (E_RNA) where: Base-Base interactions energy: -9.256 where: short stacking energy: -9.256 Base-Backbone interact. energy: -0.091 local terms energy: -33.850589 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -57.382452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.382452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.382452 (E_RNA) where: Base-Base interactions energy: -22.020 where: short stacking energy: -15.811 Base-Backbone interact. energy: -0.016 local terms energy: -35.346049 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -56.989584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.989584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.989584 (E_RNA) where: Base-Base interactions energy: -19.587 where: short stacking energy: -14.815 Base-Backbone interact. energy: -0.091 local terms energy: -37.311446 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -3.448 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: 166 Temperature: 1.000000 Total energy: -47.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.511626 (E_RNA) where: Base-Base interactions energy: -9.840 where: short stacking energy: -9.840 Base-Backbone interact. energy: -0.027 local terms energy: -37.644877 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -47.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.662858 (E_RNA) where: Base-Base interactions energy: -13.729 where: short stacking energy: -9.174 Base-Backbone interact. energy: -0.360 local terms energy: -33.574413 where: bonds (distance) C4'-P energy: -6.894 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -10.022 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -44.898584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.898584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.898584 (E_RNA) where: Base-Base interactions energy: -9.307 where: short stacking energy: -9.307 Base-Backbone interact. energy: -0.094 local terms energy: -35.497089 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -46.905035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.905035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.905035 (E_RNA) where: Base-Base interactions energy: -14.712 where: short stacking energy: -14.712 Base-Backbone interact. energy: -0.001 local terms energy: -32.192829 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -45.389992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.389992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.389992 (E_RNA) where: Base-Base interactions energy: -10.864 where: short stacking energy: -10.864 Base-Backbone interact. energy: -0.125 local terms energy: -34.401284 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -6.548 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -43.034562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.034562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.034562 (E_RNA) where: Base-Base interactions energy: -10.217 where: short stacking energy: -10.217 Base-Backbone interact. energy: -0.052 local terms energy: -32.765808 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.085 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: 0.905 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -39.636925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.636925 (E_RNA) where: Base-Base interactions energy: -4.169 where: short stacking energy: -4.169 Base-Backbone interact. energy: -0.074 local terms energy: -35.393560 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -36.303551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.303551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.303551 (E_RNA) where: Base-Base interactions energy: -7.209 where: short stacking energy: -7.209 Base-Backbone interact. energy: -0.097 local terms energy: -28.997236 where: bonds (distance) C4'-P energy: -9.040 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -55.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.784158 (E_RNA) where: Base-Base interactions energy: -17.112 where: short stacking energy: -14.486 Base-Backbone interact. energy: -0.010 local terms energy: -38.662082 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -52.791154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.791154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.791154 (E_RNA) where: Base-Base interactions energy: -13.192 where: short stacking energy: -10.641 Base-Backbone interact. energy: -0.009 local terms energy: -39.590635 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -6.135 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: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -53.126531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.126531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.126531 (E_RNA) where: Base-Base interactions energy: -18.022 where: short stacking energy: -10.215 Base-Backbone interact. energy: 1.283 local terms energy: -36.387056 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -46.806915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.806915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.806915 (E_RNA) where: Base-Base interactions energy: -15.546 where: short stacking energy: -14.361 Base-Backbone interact. energy: -0.068 local terms energy: -31.192204 where: bonds (distance) C4'-P energy: -5.566 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -1.498 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -41.786344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.786344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.786344 (E_RNA) where: Base-Base interactions energy: -7.173 where: short stacking energy: -6.058 Base-Backbone interact. energy: -0.194 local terms energy: -34.419501 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -47.294812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.294812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.294812 (E_RNA) where: Base-Base interactions energy: -15.023 where: short stacking energy: -9.073 Base-Backbone interact. energy: -0.117 local terms energy: -32.154335 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -42.724709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.724709 (E_RNA) where: Base-Base interactions energy: -7.608 where: short stacking energy: -7.608 Base-Backbone interact. energy: -0.013 local terms energy: -35.103384 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -3.443 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -37.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.596137 (E_RNA) where: Base-Base interactions energy: -11.979 where: short stacking energy: -11.979 Base-Backbone interact. energy: -0.093 local terms energy: -25.523694 where: bonds (distance) C4'-P energy: -5.387 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -4.120 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -39.856153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.856153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.856153 (E_RNA) where: Base-Base interactions energy: -10.209 where: short stacking energy: -7.601 Base-Backbone interact. energy: -0.004 local terms energy: -29.642696 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -36.896715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.896715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.896715 (E_RNA) where: Base-Base interactions energy: -7.511 where: short stacking energy: -7.758 Base-Backbone interact. energy: -0.197 local terms energy: -29.188519 where: bonds (distance) C4'-P energy: -4.829 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: 0.842 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -52.974647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.974647 (E_RNA) where: Base-Base interactions energy: -18.379 where: short stacking energy: -12.649 Base-Backbone interact. energy: -0.139 local terms energy: -34.456187 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -52.492536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.492536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.492536 (E_RNA) where: Base-Base interactions energy: -17.929 where: short stacking energy: -15.711 Base-Backbone interact. energy: -0.076 local terms energy: -34.487784 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -54.311243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.311243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.311243 (E_RNA) where: Base-Base interactions energy: -16.878 where: short stacking energy: -12.469 Base-Backbone interact. energy: -0.245 local terms energy: -37.187675 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -45.457863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.457863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.457863 (E_RNA) where: Base-Base interactions energy: -10.984 where: short stacking energy: -10.984 Base-Backbone interact. energy: -0.008 local terms energy: -34.466036 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -7.255 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -51.758818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.758818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.758818 (E_RNA) where: Base-Base interactions energy: -21.005 where: short stacking energy: -16.644 Base-Backbone interact. energy: -0.724 local terms energy: -30.029843 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -6.533 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -42.325785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.325785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.325785 (E_RNA) where: Base-Base interactions energy: -8.891 where: short stacking energy: -8.891 Base-Backbone interact. energy: -0.293 local terms energy: -33.141663 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -40.815837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.815837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.815837 (E_RNA) where: Base-Base interactions energy: -7.975 where: short stacking energy: -7.975 Base-Backbone interact. energy: 0.280 local terms energy: -33.120892 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -7.380 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -43.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.534599 (E_RNA) where: Base-Base interactions energy: -13.302 where: short stacking energy: -9.678 Base-Backbone interact. energy: -0.313 local terms energy: -29.919671 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -6.669 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -44.302700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.302700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.302700 (E_RNA) where: Base-Base interactions energy: -9.367 where: short stacking energy: -7.876 Base-Backbone interact. energy: -2.240 local terms energy: -32.695036 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -40.070614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.070614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.070614 (E_RNA) where: Base-Base interactions energy: -12.918 where: short stacking energy: -6.715 Base-Backbone interact. energy: -0.650 local terms energy: -26.502322 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -5.545 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -55.714236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.714236 (E_RNA) where: Base-Base interactions energy: -17.792 where: short stacking energy: -9.490 Base-Backbone interact. energy: -0.056 local terms energy: -37.867067 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -50.445210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.445210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.445210 (E_RNA) where: Base-Base interactions energy: -12.735 where: short stacking energy: -12.735 Base-Backbone interact. energy: -0.005 local terms energy: -37.705072 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -46.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.504633 (E_RNA) where: Base-Base interactions energy: -10.664 where: short stacking energy: -8.023 Base-Backbone interact. energy: -1.589 local terms energy: -34.251716 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -46.595076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.595076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.595076 (E_RNA) where: Base-Base interactions energy: -16.603 where: short stacking energy: -9.879 Base-Backbone interact. energy: -0.076 local terms energy: -29.915842 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -45.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.392747 (E_RNA) where: Base-Base interactions energy: -9.765 where: short stacking energy: -6.559 Base-Backbone interact. energy: -0.107 local terms energy: -35.520542 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -42.322448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.322448 (E_RNA) where: Base-Base interactions energy: -8.112 where: short stacking energy: -8.112 Base-Backbone interact. energy: -0.007 local terms energy: -34.203758 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -47.873069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.873069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.873069 (E_RNA) where: Base-Base interactions energy: -13.306 where: short stacking energy: -12.521 Base-Backbone interact. energy: -0.352 local terms energy: -34.215855 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -41.630713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.630713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.630713 (E_RNA) where: Base-Base interactions energy: -5.588 where: short stacking energy: -5.588 Base-Backbone interact. energy: -0.010 local terms energy: -36.033220 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -39.468628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.468628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.468628 (E_RNA) where: Base-Base interactions energy: -11.191 where: short stacking energy: -7.628 Base-Backbone interact. energy: -0.155 local terms energy: -28.122111 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -7.444 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -6.439 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -38.097987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.097987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.097987 (E_RNA) where: Base-Base interactions energy: -7.266 where: short stacking energy: -7.266 Base-Backbone interact. energy: -0.116 local terms energy: -30.715668 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: 1.920 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -56.228856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.228856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.228856 (E_RNA) where: Base-Base interactions energy: -14.606 where: short stacking energy: -14.606 Base-Backbone interact. energy: -0.000 local terms energy: -41.623002 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -50.581687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.581687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.581687 (E_RNA) where: Base-Base interactions energy: -18.562 where: short stacking energy: -9.016 Base-Backbone interact. energy: -0.894 local terms energy: -31.125422 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -47.252522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.252522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.252522 (E_RNA) where: Base-Base interactions energy: -11.392 where: short stacking energy: -10.168 Base-Backbone interact. energy: -0.260 local terms energy: -35.600510 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -45.252656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.252656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.252656 (E_RNA) where: Base-Base interactions energy: -7.554 where: short stacking energy: -7.554 Base-Backbone interact. energy: -0.092 local terms energy: -37.606442 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -45.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.119648 (E_RNA) where: Base-Base interactions energy: -9.572 where: short stacking energy: -9.572 Base-Backbone interact. energy: -0.011 local terms energy: -35.536830 where: bonds (distance) C4'-P energy: -7.205 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -1.364 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: 170 Temperature: 1.150000 Total energy: -43.327732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.327732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.327732 (E_RNA) where: Base-Base interactions energy: -14.984 where: short stacking energy: -11.904 Base-Backbone interact. energy: -0.100 local terms energy: -28.244222 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -2.520 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -38.116751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.116751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.116751 (E_RNA) where: Base-Base interactions energy: -10.632 where: short stacking energy: -9.854 Base-Backbone interact. energy: -0.380 local terms energy: -27.104223 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -1.756 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -40.244451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.244451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.244451 (E_RNA) where: Base-Base interactions energy: -6.486 where: short stacking energy: -5.818 Base-Backbone interact. energy: -0.003 local terms energy: -33.755652 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -3.934 flat angles P-C4'-P energy: -8.114 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -36.393163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.393163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.393163 (E_RNA) where: Base-Base interactions energy: -11.055 where: short stacking energy: -6.637 Base-Backbone interact. energy: -0.424 local terms energy: -24.914371 where: bonds (distance) C4'-P energy: -6.087 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -5.707 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -38.968063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.968063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.968063 (E_RNA) where: Base-Base interactions energy: -8.207 where: short stacking energy: -4.416 Base-Backbone interact. energy: -0.006 local terms energy: -30.754607 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -53.221032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.221032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.221032 (E_RNA) where: Base-Base interactions energy: -14.031 where: short stacking energy: -12.569 Base-Backbone interact. energy: -0.167 local terms energy: -39.022294 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -4.143 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -46.068969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.068969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.068969 (E_RNA) where: Base-Base interactions energy: -10.627 where: short stacking energy: -10.627 Base-Backbone interact. energy: -0.355 local terms energy: -35.086896 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -45.481738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.481738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.481738 (E_RNA) where: Base-Base interactions energy: -10.941 where: short stacking energy: -10.941 Base-Backbone interact. energy: 0.405 local terms energy: -34.945518 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -8.128 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: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -46.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.497516 (E_RNA) where: Base-Base interactions energy: -12.877 where: short stacking energy: -12.877 Base-Backbone interact. energy: -0.111 local terms energy: -33.509308 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -46.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.558476 (E_RNA) where: Base-Base interactions energy: -10.790 where: short stacking energy: -10.757 Base-Backbone interact. energy: -0.034 local terms energy: -35.734315 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -5.828 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -44.923642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.923642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.923642 (E_RNA) where: Base-Base interactions energy: -9.721 where: short stacking energy: -8.163 Base-Backbone interact. energy: -0.539 local terms energy: -34.663616 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -2.016 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -46.062416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.062416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.062416 (E_RNA) where: Base-Base interactions energy: -15.292 where: short stacking energy: -9.552 Base-Backbone interact. energy: -0.072 local terms energy: -30.698624 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -0.645 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -43.730702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.730702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.730702 (E_RNA) where: Base-Base interactions energy: -10.641 where: short stacking energy: -10.446 Base-Backbone interact. energy: -0.003 local terms energy: -33.086300 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -6.395 flat angles P-C4'-P energy: -7.930 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -46.449068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.449068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.449068 (E_RNA) where: Base-Base interactions energy: -12.535 where: short stacking energy: -8.612 Base-Backbone interact. energy: -0.089 local terms energy: -33.824656 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -40.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.772455 (E_RNA) where: Base-Base interactions energy: -8.718 where: short stacking energy: -8.168 Base-Backbone interact. energy: -0.708 local terms energy: -31.346372 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -55.487186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.487186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.487186 (E_RNA) where: Base-Base interactions energy: -18.221 where: short stacking energy: -16.390 Base-Backbone interact. energy: -0.083 local terms energy: -37.182584 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -58.083273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.083273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.083273 (E_RNA) where: Base-Base interactions energy: -15.824 where: short stacking energy: -15.824 Base-Backbone interact. energy: -0.001 local terms energy: -42.258186 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -7.636 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -49.458059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.458059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.458059 (E_RNA) where: Base-Base interactions energy: -11.008 where: short stacking energy: -11.008 Base-Backbone interact. energy: -0.349 local terms energy: -38.101895 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -46.805750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.805750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.805750 (E_RNA) where: Base-Base interactions energy: -13.812 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.003 local terms energy: -32.990001 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -50.558847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.558847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.558847 (E_RNA) where: Base-Base interactions energy: -13.538 where: short stacking energy: -13.538 Base-Backbone interact. energy: -0.129 local terms energy: -36.891842 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -46.380530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.380530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.380530 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -13.786 Base-Backbone interact. energy: -0.026 local terms energy: -32.212360 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -46.495491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.495491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.495491 (E_RNA) where: Base-Base interactions energy: -6.564 where: short stacking energy: -6.564 Base-Backbone interact. energy: -0.186 local terms energy: -39.744572 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -42.815201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.815201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.815201 (E_RNA) where: Base-Base interactions energy: -7.116 where: short stacking energy: -7.116 Base-Backbone interact. energy: -1.077 local terms energy: -34.622617 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -37.398882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.398882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.398882 (E_RNA) where: Base-Base interactions energy: -11.178 where: short stacking energy: -9.098 Base-Backbone interact. energy: -0.149 local terms energy: -26.072535 where: bonds (distance) C4'-P energy: -6.527 bonds (distance) P-C4' energy: -7.774 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -35.773709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.773709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.773709 (E_RNA) where: Base-Base interactions energy: -4.525 where: short stacking energy: -4.525 Base-Backbone interact. energy: -0.406 local terms energy: -30.842334 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.714 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -48.738846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.738846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.738846 (E_RNA) where: Base-Base interactions energy: -16.637 where: short stacking energy: -13.408 Base-Backbone interact. energy: -0.242 local terms energy: -31.859683 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -51.642297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.642297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.642297 (E_RNA) where: Base-Base interactions energy: -18.627 where: short stacking energy: -12.816 Base-Backbone interact. energy: -0.094 local terms energy: -32.921049 where: bonds (distance) C4'-P energy: -6.571 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -6.535 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -51.305857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.305857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.305857 (E_RNA) where: Base-Base interactions energy: -15.080 where: short stacking energy: -14.540 Base-Backbone interact. energy: -0.027 local terms energy: -36.198820 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -8.060 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -51.713849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.713849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.713849 (E_RNA) where: Base-Base interactions energy: -15.857 where: short stacking energy: -15.857 Base-Backbone interact. energy: -0.125 local terms energy: -35.731385 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -48.531259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.531259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.531259 (E_RNA) where: Base-Base interactions energy: -16.372 where: short stacking energy: -12.929 Base-Backbone interact. energy: -0.001 local terms energy: -32.158525 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -47.297768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.297768 (E_RNA) where: Base-Base interactions energy: -11.635 where: short stacking energy: -9.375 Base-Backbone interact. energy: -0.039 local terms energy: -35.623859 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -41.863847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.863847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.863847 (E_RNA) where: Base-Base interactions energy: -8.014 where: short stacking energy: -7.952 Base-Backbone interact. energy: -0.180 local terms energy: -33.669655 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -38.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.680992 (E_RNA) where: Base-Base interactions energy: -8.644 where: short stacking energy: -6.699 Base-Backbone interact. energy: -0.000 local terms energy: -30.037164 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -38.339539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.339539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.339539 (E_RNA) where: Base-Base interactions energy: -6.045 where: short stacking energy: -2.604 Base-Backbone interact. energy: -0.779 local terms energy: -31.514672 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -40.503248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.503248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.503248 (E_RNA) where: Base-Base interactions energy: -12.866 where: short stacking energy: -8.555 Base-Backbone interact. energy: -0.153 local terms energy: -27.483769 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -4.496 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: 3.518 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -54.786687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.786687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.786687 (E_RNA) where: Base-Base interactions energy: -20.071 where: short stacking energy: -13.654 Base-Backbone interact. energy: -0.033 local terms energy: -34.683606 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -8.467 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -56.977456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.977456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.977456 (E_RNA) where: Base-Base interactions energy: -17.863 where: short stacking energy: -12.336 Base-Backbone interact. energy: -0.613 local terms energy: -38.501634 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -44.906432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.906432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.906432 (E_RNA) where: Base-Base interactions energy: -10.980 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.069 local terms energy: -33.857310 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -46.697826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.697826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.697826 (E_RNA) where: Base-Base interactions energy: -15.588 where: short stacking energy: -11.984 Base-Backbone interact. energy: -0.033 local terms energy: -31.076855 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: 0.177 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -43.761672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.761672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.761672 (E_RNA) where: Base-Base interactions energy: -13.718 where: short stacking energy: -8.959 Base-Backbone interact. energy: -0.138 local terms energy: -29.905555 where: bonds (distance) C4'-P energy: -6.075 bonds (distance) P-C4' energy: -8.426 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -55.176320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.176320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.176320 (E_RNA) where: Base-Base interactions energy: -16.366 where: short stacking energy: -15.253 Base-Backbone interact. energy: -0.056 local terms energy: -38.753574 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -41.346883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.346883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.346883 (E_RNA) where: Base-Base interactions energy: -11.770 where: short stacking energy: -8.369 Base-Backbone interact. energy: -0.006 local terms energy: -29.571326 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -41.406555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.406555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.406555 (E_RNA) where: Base-Base interactions energy: -9.190 where: short stacking energy: -9.190 Base-Backbone interact. energy: -0.196 local terms energy: -32.019781 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -1.210 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -45.693316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.693316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.693316 (E_RNA) where: Base-Base interactions energy: -9.157 where: short stacking energy: -9.157 Base-Backbone interact. energy: -0.010 local terms energy: -36.526221 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -43.962464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.962464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.962464 (E_RNA) where: Base-Base interactions energy: -7.610 where: short stacking energy: -7.610 Base-Backbone interact. energy: -0.084 local terms energy: -36.268542 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -1.079 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -55.227442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.227442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.227442 (E_RNA) where: Base-Base interactions energy: -20.366 where: short stacking energy: -10.565 Base-Backbone interact. energy: -0.788 local terms energy: -34.073458 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -51.831476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.831476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.831476 (E_RNA) where: Base-Base interactions energy: -18.973 where: short stacking energy: -11.223 Base-Backbone interact. energy: -1.692 local terms energy: -31.166499 where: bonds (distance) C4'-P energy: -7.176 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -45.132822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.132822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.132822 (E_RNA) where: Base-Base interactions energy: -10.159 where: short stacking energy: -10.159 Base-Backbone interact. energy: -0.011 local terms energy: -34.962906 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -49.286697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.286697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.286697 (E_RNA) where: Base-Base interactions energy: -13.384 where: short stacking energy: -10.916 Base-Backbone interact. energy: -0.088 local terms energy: -35.814483 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -49.649552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.649552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.649552 (E_RNA) where: Base-Base interactions energy: -15.743 where: short stacking energy: -15.743 Base-Backbone interact. energy: -0.851 local terms energy: -33.055777 where: bonds (distance) C4'-P energy: -7.631 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -44.571448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.571448 (E_RNA) where: Base-Base interactions energy: -9.805 where: short stacking energy: -9.805 Base-Backbone interact. energy: -0.019 local terms energy: -34.747438 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -3.635 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -40.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.574485 (E_RNA) where: Base-Base interactions energy: -8.497 where: short stacking energy: -8.497 Base-Backbone interact. energy: 0.857 local terms energy: -32.934751 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -41.163561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.163561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.163561 (E_RNA) where: Base-Base interactions energy: -10.852 where: short stacking energy: -8.255 Base-Backbone interact. energy: -0.213 local terms energy: -30.098145 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -5.029 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -42.382161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.382161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.382161 (E_RNA) where: Base-Base interactions energy: -9.546 where: short stacking energy: -9.546 Base-Backbone interact. energy: -0.086 local terms energy: -32.750893 where: bonds (distance) C4'-P energy: -8.013 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -6.871 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -42.425975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.425975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.425975 (E_RNA) where: Base-Base interactions energy: -9.486 where: short stacking energy: -9.486 Base-Backbone interact. energy: -0.212 local terms energy: -32.727474 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -53.671816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.671816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.671816 (E_RNA) where: Base-Base interactions energy: -17.567 where: short stacking energy: -13.875 Base-Backbone interact. energy: -0.115 local terms energy: -35.990163 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -47.810350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.810350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.810350 (E_RNA) where: Base-Base interactions energy: -12.745 where: short stacking energy: -10.503 Base-Backbone interact. energy: -0.037 local terms energy: -35.028548 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -6.035 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -50.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.822251 (E_RNA) where: Base-Base interactions energy: -13.866 where: short stacking energy: -13.866 Base-Backbone interact. energy: -0.333 local terms energy: -36.623351 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -47.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.378094 (E_RNA) where: Base-Base interactions energy: -9.529 where: short stacking energy: -9.529 Base-Backbone interact. energy: -0.063 local terms energy: -37.786683 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -42.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.875896 (E_RNA) where: Base-Base interactions energy: -7.222 where: short stacking energy: -5.922 Base-Backbone interact. energy: -0.016 local terms energy: -35.637459 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -4.566 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -45.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.181486 (E_RNA) where: Base-Base interactions energy: -12.831 where: short stacking energy: -12.831 Base-Backbone interact. energy: -0.012 local terms energy: -32.338350 where: bonds (distance) C4'-P energy: -5.871 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -2.479 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: 176 Temperature: 1.200000 Total energy: -43.096581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.096581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.096581 (E_RNA) where: Base-Base interactions energy: -13.568 where: short stacking energy: -13.568 Base-Backbone interact. energy: -0.082 local terms energy: -29.446365 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -7.898 flat angles C4'-P-C4' energy: -0.969 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -41.454063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.454063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.454063 (E_RNA) where: Base-Base interactions energy: -5.883 where: short stacking energy: -5.883 Base-Backbone interact. energy: 0.566 local terms energy: -36.137734 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -39.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.544789 (E_RNA) where: Base-Base interactions energy: -6.041 where: short stacking energy: -6.041 Base-Backbone interact. energy: -0.013 local terms energy: -33.491135 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -5.574 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -36.690292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.690292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.690292 (E_RNA) where: Base-Base interactions energy: -4.280 where: short stacking energy: -4.280 Base-Backbone interact. energy: -0.456 local terms energy: -31.954377 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -50.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.322876 (E_RNA) where: Base-Base interactions energy: -11.205 where: short stacking energy: -11.205 Base-Backbone interact. energy: -0.118 local terms energy: -39.000123 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -9.643 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -52.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.053934 (E_RNA) where: Base-Base interactions energy: -20.468 where: short stacking energy: -12.544 Base-Backbone interact. energy: -0.060 local terms energy: -31.526383 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -47.061619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.061619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.061619 (E_RNA) where: Base-Base interactions energy: -14.390 where: short stacking energy: -12.213 Base-Backbone interact. energy: -0.129 local terms energy: -32.542761 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -5.136 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -46.695265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.695265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.695265 (E_RNA) where: Base-Base interactions energy: -17.498 where: short stacking energy: -16.964 Base-Backbone interact. energy: -0.174 local terms energy: -29.023333 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -6.902 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -43.200547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.200547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.200547 (E_RNA) where: Base-Base interactions energy: -11.893 where: short stacking energy: -11.893 Base-Backbone interact. energy: -0.630 local terms energy: -30.677691 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -48.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.632254 (E_RNA) where: Base-Base interactions energy: -15.008 where: short stacking energy: -15.008 Base-Backbone interact. energy: -0.009 local terms energy: -33.615292 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -8.232 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -3.727 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: 177 Temperature: 1.200000 Total energy: -42.567506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.567506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.567506 (E_RNA) where: Base-Base interactions energy: -14.277 where: short stacking energy: -10.160 Base-Backbone interact. energy: -0.287 local terms energy: -28.003651 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: 4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -38.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.181398 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -6.340 Base-Backbone interact. energy: -0.272 local terms energy: -28.950275 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: 5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -41.781003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.781003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.781003 (E_RNA) where: Base-Base interactions energy: -8.059 where: short stacking energy: -6.691 Base-Backbone interact. energy: -0.042 local terms energy: -33.679402 where: bonds (distance) C4'-P energy: -7.590 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -4.685 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -39.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.436216 (E_RNA) where: Base-Base interactions energy: -5.815 where: short stacking energy: -3.994 Base-Backbone interact. energy: -0.128 local terms energy: -33.493762 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -49.735078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.735078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.735078 (E_RNA) where: Base-Base interactions energy: -14.317 where: short stacking energy: -12.700 Base-Backbone interact. energy: -0.138 local terms energy: -35.279779 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -8.678 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -46.576683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.576683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.576683 (E_RNA) where: Base-Base interactions energy: -6.738 where: short stacking energy: -6.517 Base-Backbone interact. energy: -0.011 local terms energy: -39.828141 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -46.474301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.474301 (E_RNA) where: Base-Base interactions energy: -13.799 where: short stacking energy: -9.910 Base-Backbone interact. energy: -0.079 local terms energy: -32.596192 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -5.303 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -48.796677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.796677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.796677 (E_RNA) where: Base-Base interactions energy: -16.974 where: short stacking energy: -14.066 Base-Backbone interact. energy: 0.123 local terms energy: -31.945202 where: bonds (distance) C4'-P energy: -4.250 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -47.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.132048 (E_RNA) where: Base-Base interactions energy: -11.585 where: short stacking energy: -10.612 Base-Backbone interact. energy: -0.049 local terms energy: -35.497652 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -4.655 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -47.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.017178 (E_RNA) where: Base-Base interactions energy: -11.215 where: short stacking energy: -11.215 Base-Backbone interact. energy: -0.001 local terms energy: -35.800927 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -42.911950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.911950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.911950 (E_RNA) where: Base-Base interactions energy: -15.055 where: short stacking energy: -10.266 Base-Backbone interact. energy: -0.124 local terms energy: -27.733245 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -1.459 tors. eta vs tors. theta energy: 1.093 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -39.507981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.507981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.507981 (E_RNA) where: Base-Base interactions energy: -9.159 where: short stacking energy: -9.159 Base-Backbone interact. energy: -0.776 local terms energy: -29.573311 where: bonds (distance) C4'-P energy: -6.584 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: 0.911 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -40.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.705589 (E_RNA) where: Base-Base interactions energy: -9.481 where: short stacking energy: -9.481 Base-Backbone interact. energy: -0.007 local terms energy: -31.217275 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -6.005 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -41.933822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.933822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.933822 (E_RNA) where: Base-Base interactions energy: -11.114 where: short stacking energy: -8.921 Base-Backbone interact. energy: -0.037 local terms energy: -30.782067 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -7.712 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -55.554123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.554123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.554123 (E_RNA) where: Base-Base interactions energy: -15.353 where: short stacking energy: -15.353 Base-Backbone interact. energy: -0.008 local terms energy: -40.193549 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -51.875558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.875558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.875558 (E_RNA) where: Base-Base interactions energy: -20.124 where: short stacking energy: -11.366 Base-Backbone interact. energy: -0.110 local terms energy: -31.640905 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: 1.532 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -51.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.174787 (E_RNA) where: Base-Base interactions energy: -18.480 where: short stacking energy: -16.819 Base-Backbone interact. energy: -0.101 local terms energy: -32.593168 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -0.672 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -42.096981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.096981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.096981 (E_RNA) where: Base-Base interactions energy: -5.127 where: short stacking energy: -5.127 Base-Backbone interact. energy: -0.001 local terms energy: -36.969597 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -44.006790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.006790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.006790 (E_RNA) where: Base-Base interactions energy: -10.872 where: short stacking energy: -10.872 Base-Backbone interact. energy: -0.087 local terms energy: -33.048231 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -7.471 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -39.380760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.380760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.380760 (E_RNA) where: Base-Base interactions energy: -7.902 where: short stacking energy: -7.902 Base-Backbone interact. energy: -0.109 local terms energy: -31.369254 where: bonds (distance) C4'-P energy: -6.158 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -41.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.679396 (E_RNA) where: Base-Base interactions energy: -8.111 where: short stacking energy: -7.360 Base-Backbone interact. energy: -0.124 local terms energy: -33.444480 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -42.422101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.422101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.422101 (E_RNA) where: Base-Base interactions energy: -10.644 where: short stacking energy: -10.644 Base-Backbone interact. energy: -0.120 local terms energy: -31.658293 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -40.931815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.931815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.931815 (E_RNA) where: Base-Base interactions energy: -12.928 where: short stacking energy: -12.477 Base-Backbone interact. energy: -0.063 local terms energy: -27.940336 where: bonds (distance) C4'-P energy: -4.432 bonds (distance) P-C4' energy: -6.530 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -40.673042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.673042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.673042 (E_RNA) where: Base-Base interactions energy: -5.096 where: short stacking energy: -5.096 Base-Backbone interact. energy: -0.120 local terms energy: -35.457506 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -5.547 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -54.599105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.599105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.599105 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -10.683 Base-Backbone interact. energy: -0.000 local terms energy: -38.161824 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -51.408863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.408863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.408863 (E_RNA) where: Base-Base interactions energy: -16.418 where: short stacking energy: -16.418 Base-Backbone interact. energy: -0.056 local terms energy: -34.934283 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -56.975179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.975179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.975179 (E_RNA) where: Base-Base interactions energy: -14.485 where: short stacking energy: -14.485 Base-Backbone interact. energy: -0.000 local terms energy: -42.489709 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -47.796603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.796603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.796603 (E_RNA) where: Base-Base interactions energy: -17.043 where: short stacking energy: -11.474 Base-Backbone interact. energy: -0.583 local terms energy: -30.170826 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -41.007836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.007836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.007836 (E_RNA) where: Base-Base interactions energy: -7.640 where: short stacking energy: -7.444 Base-Backbone interact. energy: -0.171 local terms energy: -33.196821 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -41.847658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.847658 (E_RNA) where: Base-Base interactions energy: -9.489 where: short stacking energy: -7.929 Base-Backbone interact. energy: -0.008 local terms energy: -32.350396 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -48.194262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.194262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.194262 (E_RNA) where: Base-Base interactions energy: -13.486 where: short stacking energy: -13.486 Base-Backbone interact. energy: -0.004 local terms energy: -34.704771 where: bonds (distance) C4'-P energy: -6.340 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -44.259183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.259183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.259183 (E_RNA) where: Base-Base interactions energy: -11.352 where: short stacking energy: -11.352 Base-Backbone interact. energy: -0.004 local terms energy: -32.903727 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -3.523 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -43.414444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.414444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.414444 (E_RNA) where: Base-Base interactions energy: -4.952 where: short stacking energy: -4.952 Base-Backbone interact. energy: -0.058 local terms energy: -38.403814 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -46.249216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.249216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.249216 (E_RNA) where: Base-Base interactions energy: -8.874 where: short stacking energy: -8.874 Base-Backbone interact. energy: -0.010 local terms energy: -37.365520 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -55.106996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.106996 (E_RNA) where: Base-Base interactions energy: -15.871 where: short stacking energy: -15.871 Base-Backbone interact. energy: 0.124 local terms energy: -39.359875 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -54.553482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.553482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.553482 (E_RNA) where: Base-Base interactions energy: -16.698 where: short stacking energy: -16.698 Base-Backbone interact. energy: -0.074 local terms energy: -37.781738 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -53.862975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.862975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.862975 (E_RNA) where: Base-Base interactions energy: -13.626 where: short stacking energy: -12.541 Base-Backbone interact. energy: -0.000 local terms energy: -40.236692 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -44.289444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.289444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.289444 (E_RNA) where: Base-Base interactions energy: -13.313 where: short stacking energy: -9.683 Base-Backbone interact. energy: -0.503 local terms energy: -30.472968 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -44.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.542188 (E_RNA) where: Base-Base interactions energy: -8.285 where: short stacking energy: -8.285 Base-Backbone interact. energy: -0.011 local terms energy: -36.246596 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -50.189782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.189782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.189782 (E_RNA) where: Base-Base interactions energy: -11.833 where: short stacking energy: -11.833 Base-Backbone interact. energy: -0.302 local terms energy: -38.054960 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -45.804278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.804278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.804278 (E_RNA) where: Base-Base interactions energy: -11.947 where: short stacking energy: -10.508 Base-Backbone interact. energy: -0.798 local terms energy: -33.059111 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -39.923070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.923070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.923070 (E_RNA) where: Base-Base interactions energy: -12.780 where: short stacking energy: -12.780 Base-Backbone interact. energy: -0.021 local terms energy: -27.122431 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -6.433 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -42.858173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.858173 (E_RNA) where: Base-Base interactions energy: -9.970 where: short stacking energy: -8.167 Base-Backbone interact. energy: -0.048 local terms energy: -32.840716 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -41.629863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.629863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.629863 (E_RNA) where: Base-Base interactions energy: -13.257 where: short stacking energy: -10.473 Base-Backbone interact. energy: -0.001 local terms energy: -28.371782 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -1.711 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -1.341 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -54.858072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.858072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.858072 (E_RNA) where: Base-Base interactions energy: -13.231 where: short stacking energy: -13.231 Base-Backbone interact. energy: -0.002 local terms energy: -41.625812 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -48.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.935668 (E_RNA) where: Base-Base interactions energy: -14.574 where: short stacking energy: -14.574 Base-Backbone interact. energy: -0.014 local terms energy: -34.347080 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -6.449 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -51.624917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.624917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.624917 (E_RNA) where: Base-Base interactions energy: -16.808 where: short stacking energy: -16.448 Base-Backbone interact. energy: -0.106 local terms energy: -34.711242 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -52.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.382720 (E_RNA) where: Base-Base interactions energy: -15.988 where: short stacking energy: -15.988 Base-Backbone interact. energy: -0.000 local terms energy: -36.394585 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -4.101 flat angles P-C4'-P energy: -1.583 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -47.809000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.809000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.809000 (E_RNA) where: Base-Base interactions energy: -11.582 where: short stacking energy: -11.582 Base-Backbone interact. energy: -0.011 local terms energy: -36.216376 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -49.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.416796 (E_RNA) where: Base-Base interactions energy: -12.886 where: short stacking energy: -7.835 Base-Backbone interact. energy: -0.007 local terms energy: -36.523799 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -48.705262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.705262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.705262 (E_RNA) where: Base-Base interactions energy: -11.916 where: short stacking energy: -9.140 Base-Backbone interact. energy: -0.006 local terms energy: -36.783644 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -4.833 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: 182 Temperature: 1.250000 Total energy: -43.012810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.012810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.012810 (E_RNA) where: Base-Base interactions energy: -7.422 where: short stacking energy: -7.563 Base-Backbone interact. energy: -0.009 local terms energy: -35.581887 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -37.674541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.674541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.674541 (E_RNA) where: Base-Base interactions energy: -4.336 where: short stacking energy: -4.336 Base-Backbone interact. energy: -0.285 local terms energy: -33.053755 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -40.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.435794 (E_RNA) where: Base-Base interactions energy: -8.137 where: short stacking energy: -7.374 Base-Backbone interact. energy: -0.654 local terms energy: -31.644869 where: bonds (distance) C4'-P energy: -6.757 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -4.538 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -58.472010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.472010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.472010 (E_RNA) where: Base-Base interactions energy: -18.603 where: short stacking energy: -16.218 Base-Backbone interact. energy: -0.105 local terms energy: -39.763145 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -49.380931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.380931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.380931 (E_RNA) where: Base-Base interactions energy: -14.019 where: short stacking energy: -13.874 Base-Backbone interact. energy: 0.577 local terms energy: -35.938370 where: bonds (distance) C4'-P energy: -5.490 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.665 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -51.895263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.895263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.895263 (E_RNA) where: Base-Base interactions energy: -14.736 where: short stacking energy: -13.972 Base-Backbone interact. energy: -0.059 local terms energy: -37.100442 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -49.894105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.894105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.894105 (E_RNA) where: Base-Base interactions energy: -13.146 where: short stacking energy: -13.278 Base-Backbone interact. energy: -0.095 local terms energy: -36.653260 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -2.486 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: 183 Temperature: 1.100000 Total energy: -50.793992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.793992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.793992 (E_RNA) where: Base-Base interactions energy: -11.325 where: short stacking energy: -11.325 Base-Backbone interact. energy: -0.163 local terms energy: -39.306190 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -47.788292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.788292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.788292 (E_RNA) where: Base-Base interactions energy: -16.329 where: short stacking energy: -11.663 Base-Backbone interact. energy: -0.105 local terms energy: -31.354781 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.415 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -42.244165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.244165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.244165 (E_RNA) where: Base-Base interactions energy: -11.399 where: short stacking energy: -6.958 Base-Backbone interact. energy: -0.002 local terms energy: -30.842552 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -42.376856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.376856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.376856 (E_RNA) where: Base-Base interactions energy: -15.878 where: short stacking energy: -4.100 Base-Backbone interact. energy: -0.468 local terms energy: -26.030787 where: bonds (distance) C4'-P energy: -5.692 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -38.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.155186 (E_RNA) where: Base-Base interactions energy: -10.417 where: short stacking energy: -7.217 Base-Backbone interact. energy: 0.183 local terms energy: -27.920934 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -7.729 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -37.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.866023 (E_RNA) where: Base-Base interactions energy: -7.815 where: short stacking energy: -7.974 Base-Backbone interact. energy: -0.666 local terms energy: -29.385300 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -6.036 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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -56.316834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.316834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.316834 (E_RNA) where: Base-Base interactions energy: -17.697 where: short stacking energy: -17.568 Base-Backbone interact. energy: -1.256 local terms energy: -37.363339 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -51.239118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.239118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.239118 (E_RNA) where: Base-Base interactions energy: -18.287 where: short stacking energy: -17.333 Base-Backbone interact. energy: -0.032 local terms energy: -32.919264 where: bonds (distance) C4'-P energy: -6.794 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -5.993 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -43.373168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.373168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.373168 (E_RNA) where: Base-Base interactions energy: -9.827 where: short stacking energy: -10.077 Base-Backbone interact. energy: -0.114 local terms energy: -33.431539 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -46.966557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.966557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.966557 (E_RNA) where: Base-Base interactions energy: -11.590 where: short stacking energy: -10.390 Base-Backbone interact. energy: -0.042 local terms energy: -35.334772 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -2.380 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -50.390334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.390334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.390334 (E_RNA) where: Base-Base interactions energy: -17.604 where: short stacking energy: -8.818 Base-Backbone interact. energy: -0.191 local terms energy: -32.594837 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -9.023 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -46.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.319301 (E_RNA) where: Base-Base interactions energy: -9.002 where: short stacking energy: -9.002 Base-Backbone interact. energy: -0.116 local terms energy: -37.201414 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -6.215 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -44.984913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.984913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.984913 (E_RNA) where: Base-Base interactions energy: -8.841 where: short stacking energy: -8.841 Base-Backbone interact. energy: -0.014 local terms energy: -36.130076 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -38.912801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.912801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.912801 (E_RNA) where: Base-Base interactions energy: -8.694 where: short stacking energy: -8.694 Base-Backbone interact. energy: -0.250 local terms energy: -29.968162 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -5.298 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -42.089859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.089859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.089859 (E_RNA) where: Base-Base interactions energy: -10.240 where: short stacking energy: -9.031 Base-Backbone interact. energy: -0.112 local terms energy: -31.737870 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -7.013 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -4.816 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: 184 Temperature: 1.350000 Total energy: -40.218147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.218147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.218147 (E_RNA) where: Base-Base interactions energy: -8.728 where: short stacking energy: -8.728 Base-Backbone interact. energy: -0.030 local terms energy: -31.459277 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -4.683 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -50.424737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.424737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.424737 (E_RNA) where: Base-Base interactions energy: -18.260 where: short stacking energy: -12.553 Base-Backbone interact. energy: -0.002 local terms energy: -32.163081 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -48.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.640108 (E_RNA) where: Base-Base interactions energy: -16.211 where: short stacking energy: -9.891 Base-Backbone interact. energy: -0.269 local terms energy: -32.160047 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -49.733010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.733010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.733010 (E_RNA) where: Base-Base interactions energy: -13.915 where: short stacking energy: -13.915 Base-Backbone interact. energy: -0.001 local terms energy: -35.817108 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -46.526962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.526962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.526962 (E_RNA) where: Base-Base interactions energy: -13.243 where: short stacking energy: -9.354 Base-Backbone interact. energy: -0.565 local terms energy: -32.719643 where: bonds (distance) C4'-P energy: -7.879 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -46.862875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.862875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.862875 (E_RNA) where: Base-Base interactions energy: -11.540 where: short stacking energy: -11.540 Base-Backbone interact. energy: -0.003 local terms energy: -35.319811 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -6.304 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -46.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.974182 (E_RNA) where: Base-Base interactions energy: -12.587 where: short stacking energy: -11.416 Base-Backbone interact. energy: -0.101 local terms energy: -34.285514 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -4.255 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -43.677597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.677597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.677597 (E_RNA) where: Base-Base interactions energy: -8.707 where: short stacking energy: -6.880 Base-Backbone interact. energy: -0.968 local terms energy: -34.002608 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -42.804116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.804116 (E_RNA) where: Base-Base interactions energy: -13.063 where: short stacking energy: -13.063 Base-Backbone interact. energy: -0.176 local terms energy: -29.564245 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -40.751491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.751491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.751491 (E_RNA) where: Base-Base interactions energy: -8.286 where: short stacking energy: -7.052 Base-Backbone interact. energy: -0.045 local terms energy: -32.421003 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -39.699330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.699330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.699330 (E_RNA) where: Base-Base interactions energy: -7.729 where: short stacking energy: -7.729 Base-Backbone interact. energy: -0.042 local terms energy: -31.928340 where: bonds (distance) C4'-P energy: -6.220 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -55.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.891707 (E_RNA) where: Base-Base interactions energy: -19.259 where: short stacking energy: -14.553 Base-Backbone interact. energy: -0.079 local terms energy: -36.554052 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -44.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.591832 (E_RNA) where: Base-Base interactions energy: -7.082 where: short stacking energy: -7.082 Base-Backbone interact. energy: -0.078 local terms energy: -37.431610 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -48.624469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.624469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.624469 (E_RNA) where: Base-Base interactions energy: -12.166 where: short stacking energy: -12.166 Base-Backbone interact. energy: -0.000 local terms energy: -36.458528 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -46.491813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.491813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.491813 (E_RNA) where: Base-Base interactions energy: -13.540 where: short stacking energy: -11.807 Base-Backbone interact. energy: -0.102 local terms energy: -32.849347 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -44.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.067594 (E_RNA) where: Base-Base interactions energy: -11.391 where: short stacking energy: -11.391 Base-Backbone interact. energy: -0.001 local terms energy: -32.675339 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -5.118 flat angles P-C4'-P energy: -7.123 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -42.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.570192 (E_RNA) where: Base-Base interactions energy: -3.490 where: short stacking energy: -3.490 Base-Backbone interact. energy: -0.840 local terms energy: -38.240466 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -1.706 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -40.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.549110 (E_RNA) where: Base-Base interactions energy: -7.620 where: short stacking energy: -8.370 Base-Backbone interact. energy: -0.301 local terms energy: -32.628348 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -43.279721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.279721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.279721 (E_RNA) where: Base-Base interactions energy: -10.841 where: short stacking energy: -8.399 Base-Backbone interact. energy: -0.146 local terms energy: -32.293222 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -38.461307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.461307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.461307 (E_RNA) where: Base-Base interactions energy: -9.126 where: short stacking energy: -8.573 Base-Backbone interact. energy: -0.820 local terms energy: -28.515852 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -38.535938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.535938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.535938 (E_RNA) where: Base-Base interactions energy: -5.455 where: short stacking energy: -4.250 Base-Backbone interact. energy: -0.230 local terms energy: -32.850496 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -59.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.561224 (E_RNA) where: Base-Base interactions energy: -21.394 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.123 local terms energy: -38.044629 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -49.098199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.098199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.098199 (E_RNA) where: Base-Base interactions energy: -15.712 where: short stacking energy: -15.712 Base-Backbone interact. energy: -0.062 local terms energy: -33.324173 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -49.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.323205 (E_RNA) where: Base-Base interactions energy: -17.290 where: short stacking energy: -16.385 Base-Backbone interact. energy: -0.163 local terms energy: -31.870393 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -49.518464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.518464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.518464 (E_RNA) where: Base-Base interactions energy: -13.773 where: short stacking energy: -9.897 Base-Backbone interact. energy: -0.183 local terms energy: -35.562171 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -53.087174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.087174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.087174 (E_RNA) where: Base-Base interactions energy: -15.258 where: short stacking energy: -15.258 Base-Backbone interact. energy: -0.156 local terms energy: -37.672550 where: bonds (distance) C4'-P energy: -5.847 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -46.127448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.127448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.127448 (E_RNA) where: Base-Base interactions energy: -7.358 where: short stacking energy: -7.358 Base-Backbone interact. energy: -0.032 local terms energy: -38.737956 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -40.641748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.641748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.641748 (E_RNA) where: Base-Base interactions energy: -9.184 where: short stacking energy: -3.517 Base-Backbone interact. energy: 0.497 local terms energy: -31.954524 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -42.119560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.119560 (E_RNA) where: Base-Base interactions energy: -8.504 where: short stacking energy: -8.504 Base-Backbone interact. energy: -0.030 local terms energy: -33.585002 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: 1.321 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: 187 Temperature: 1.300000 Total energy: -40.812179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.812179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.812179 (E_RNA) where: Base-Base interactions energy: -10.713 where: short stacking energy: -10.713 Base-Backbone interact. energy: -0.036 local terms energy: -30.063494 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -39.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.460607 (E_RNA) where: Base-Base interactions energy: -10.060 where: short stacking energy: -9.391 Base-Backbone interact. energy: -0.303 local terms energy: -29.097941 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: 1.180 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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -51.970567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.970567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.970567 (E_RNA) where: Base-Base interactions energy: -18.065 where: short stacking energy: -11.267 Base-Backbone interact. energy: -0.077 local terms energy: -33.828139 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -52.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.452430 (E_RNA) where: Base-Base interactions energy: -19.148 where: short stacking energy: -14.593 Base-Backbone interact. energy: -0.064 local terms energy: -33.239808 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -44.072081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.072081 (E_RNA) where: Base-Base interactions energy: -12.017 where: short stacking energy: -6.303 Base-Backbone interact. energy: -0.269 local terms energy: -31.785728 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -48.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.834291 (E_RNA) where: Base-Base interactions energy: -11.927 where: short stacking energy: -11.927 Base-Backbone interact. energy: -0.017 local terms energy: -36.890954 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -44.991967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.991967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.991967 (E_RNA) where: Base-Base interactions energy: -14.722 where: short stacking energy: -12.024 Base-Backbone interact. energy: -0.208 local terms energy: -30.062099 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -8.671 flat angles C4'-P-C4' energy: -5.275 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 1.616 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -44.496737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.496737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.496737 (E_RNA) where: Base-Base interactions energy: -12.445 where: short stacking energy: -12.445 Base-Backbone interact. energy: 0.163 local terms energy: -32.214727 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -40.605059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.605059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.605059 (E_RNA) where: Base-Base interactions energy: -11.692 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.045 local terms energy: -28.868400 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -43.085377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.085377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.085377 (E_RNA) where: Base-Base interactions energy: -13.167 where: short stacking energy: -9.465 Base-Backbone interact. energy: -0.011 local terms energy: -29.907314 where: bonds (distance) C4'-P energy: -5.226 bonds (distance) P-C4' energy: -7.772 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -3.763 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -43.606728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.606728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.606728 (E_RNA) where: Base-Base interactions energy: -12.002 where: short stacking energy: -8.250 Base-Backbone interact. energy: 0.994 local terms energy: -32.599044 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -39.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.207774 (E_RNA) where: Base-Base interactions energy: -11.783 where: short stacking energy: -7.895 Base-Backbone interact. energy: -0.079 local terms energy: -27.345854 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -0.136 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -50.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.816941 (E_RNA) where: Base-Base interactions energy: -15.046 where: short stacking energy: -15.046 Base-Backbone interact. energy: -0.001 local terms energy: -35.769767 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -57.946736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.946736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.946736 (E_RNA) where: Base-Base interactions energy: -19.123 where: short stacking energy: -16.776 Base-Backbone interact. energy: -0.040 local terms energy: -38.783130 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -6.270 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -47.835361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.835361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.835361 (E_RNA) where: Base-Base interactions energy: -14.990 where: short stacking energy: -15.110 Base-Backbone interact. energy: -0.005 local terms energy: -32.840205 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -8.227 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -1.308 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -55.131424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.131424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.131424 (E_RNA) where: Base-Base interactions energy: -16.796 where: short stacking energy: -16.796 Base-Backbone interact. energy: 0.694 local terms energy: -39.029447 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -39.217455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.217455 (E_RNA) where: Base-Base interactions energy: -9.438 where: short stacking energy: -6.025 Base-Backbone interact. energy: -0.112 local terms energy: -29.667309 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -46.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.946790 (E_RNA) where: Base-Base interactions energy: -9.148 where: short stacking energy: -7.679 Base-Backbone interact. energy: -0.041 local terms energy: -37.758137 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -41.342239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.342239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.342239 (E_RNA) where: Base-Base interactions energy: -13.636 where: short stacking energy: -8.394 Base-Backbone interact. energy: -0.008 local terms energy: -27.698278 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: 3.422 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -42.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.576566 (E_RNA) where: Base-Base interactions energy: -9.400 where: short stacking energy: -9.400 Base-Backbone interact. energy: -0.001 local terms energy: -33.175527 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -38.433894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.433894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.433894 (E_RNA) where: Base-Base interactions energy: -7.159 where: short stacking energy: -7.159 Base-Backbone interact. energy: -0.018 local terms energy: -31.256844 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -44.054663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.054663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.054663 (E_RNA) where: Base-Base interactions energy: -16.712 where: short stacking energy: -9.581 Base-Backbone interact. energy: -0.623 local terms energy: -26.719351 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -56.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.802336 (E_RNA) where: Base-Base interactions energy: -19.228 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.064 local terms energy: -37.510797 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -42.455067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.455067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.455067 (E_RNA) where: Base-Base interactions energy: -13.824 where: short stacking energy: -10.455 Base-Backbone interact. energy: -0.222 local terms energy: -28.408624 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -53.497645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.497645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.497645 (E_RNA) where: Base-Base interactions energy: -15.707 where: short stacking energy: -13.269 Base-Backbone interact. energy: -1.359 local terms energy: -36.430806 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -45.415265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.415265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.415265 (E_RNA) where: Base-Base interactions energy: -11.163 where: short stacking energy: -11.163 Base-Backbone interact. energy: -0.002 local terms energy: -34.250823 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -1.248 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -42.143013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.143013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.143013 (E_RNA) where: Base-Base interactions energy: -11.939 where: short stacking energy: -11.939 Base-Backbone interact. energy: -0.434 local terms energy: -29.769668 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: 2.953 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -47.288046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.288046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.288046 (E_RNA) where: Base-Base interactions energy: -17.541 where: short stacking energy: -7.198 Base-Backbone interact. energy: -0.648 local terms energy: -29.098958 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: 3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -45.103366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.103366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.103366 (E_RNA) where: Base-Base interactions energy: -13.822 where: short stacking energy: -10.704 Base-Backbone interact. energy: -0.009 local terms energy: -31.272086 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -8.234 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -47.038406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.038406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.038406 (E_RNA) where: Base-Base interactions energy: -13.410 where: short stacking energy: -13.410 Base-Backbone interact. energy: -0.099 local terms energy: -33.529938 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -37.467654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.467654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.467654 (E_RNA) where: Base-Base interactions energy: -8.092 where: short stacking energy: -8.092 Base-Backbone interact. energy: -0.336 local terms energy: -29.039383 where: bonds (distance) C4'-P energy: -6.787 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -3.981 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -37.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.922322 (E_RNA) where: Base-Base interactions energy: -7.761 where: short stacking energy: -7.761 Base-Backbone interact. energy: -0.022 local terms energy: -30.138993 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -7.700 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -0.534 tors. eta vs tors. theta energy: -1.643 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -58.624722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.624722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.624722 (E_RNA) where: Base-Base interactions energy: -15.127 where: short stacking energy: -15.127 Base-Backbone interact. energy: -0.088 local terms energy: -43.409836 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -55.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.466645 (E_RNA) where: Base-Base interactions energy: -14.109 where: short stacking energy: -12.814 Base-Backbone interact. energy: -0.049 local terms energy: -41.308219 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -43.573773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.573773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.573773 (E_RNA) where: Base-Base interactions energy: -11.853 where: short stacking energy: -7.460 Base-Backbone interact. energy: -0.097 local terms energy: -31.624221 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -5.574 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -45.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.900935 (E_RNA) where: Base-Base interactions energy: -14.467 where: short stacking energy: -9.288 Base-Backbone interact. energy: -0.056 local terms energy: -31.377706 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -53.917123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.917123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.917123 (E_RNA) where: Base-Base interactions energy: -15.936 where: short stacking energy: -8.125 Base-Backbone interact. energy: -0.136 local terms energy: -37.844449 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -47.151724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.151724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.151724 (E_RNA) where: Base-Base interactions energy: -15.530 where: short stacking energy: -8.136 Base-Backbone interact. energy: -0.145 local terms energy: -31.476822 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -6.712 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: 0.553 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -41.729818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.729818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.729818 (E_RNA) where: Base-Base interactions energy: -13.258 where: short stacking energy: -3.048 Base-Backbone interact. energy: -0.135 local terms energy: -28.337001 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -39.477554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.477554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.477554 (E_RNA) where: Base-Base interactions energy: -7.088 where: short stacking energy: -7.191 Base-Backbone interact. energy: -0.002 local terms energy: -32.387003 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -41.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.857491 (E_RNA) where: Base-Base interactions energy: -13.330 where: short stacking energy: -5.621 Base-Backbone interact. energy: -0.040 local terms energy: -28.487871 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -2.547 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -37.133661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.133661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.133661 (E_RNA) where: Base-Base interactions energy: -8.356 where: short stacking energy: -7.146 Base-Backbone interact. energy: -0.862 local terms energy: -27.915725 where: bonds (distance) C4'-P energy: -6.034 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -51.560299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.560299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.560299 (E_RNA) where: Base-Base interactions energy: -10.067 where: short stacking energy: -10.067 Base-Backbone interact. energy: -0.096 local terms energy: -41.397402 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -55.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.687645 (E_RNA) where: Base-Base interactions energy: -21.082 where: short stacking energy: -17.197 Base-Backbone interact. energy: -0.031 local terms energy: -34.574762 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -50.719825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.719825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.719825 (E_RNA) where: Base-Base interactions energy: -15.323 where: short stacking energy: -10.548 Base-Backbone interact. energy: -0.018 local terms energy: -35.378585 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -48.907292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.907292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.907292 (E_RNA) where: Base-Base interactions energy: -10.798 where: short stacking energy: -10.495 Base-Backbone interact. energy: -0.162 local terms energy: -37.948121 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -5.454 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: 192 Temperature: 1.100000 Total energy: -46.719596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.719596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.719596 (E_RNA) where: Base-Base interactions energy: -12.276 where: short stacking energy: -9.956 Base-Backbone interact. energy: -0.191 local terms energy: -34.253057 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -4.361 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -42.776237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.776237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.776237 (E_RNA) where: Base-Base interactions energy: -11.115 where: short stacking energy: -6.598 Base-Backbone interact. energy: -0.277 local terms energy: -31.383943 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -42.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.509919 (E_RNA) where: Base-Base interactions energy: -5.631 where: short stacking energy: -5.631 Base-Backbone interact. energy: -0.075 local terms energy: -36.803921 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -6.670 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -41.591035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.591035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.591035 (E_RNA) where: Base-Base interactions energy: -10.826 where: short stacking energy: -10.826 Base-Backbone interact. energy: -0.024 local terms energy: -30.741115 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -6.462 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -40.265246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.265246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.265246 (E_RNA) where: Base-Base interactions energy: -5.860 where: short stacking energy: -5.860 Base-Backbone interact. energy: -0.187 local terms energy: -34.218300 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -37.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.515166 (E_RNA) where: Base-Base interactions energy: -7.737 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.016 local terms energy: -29.761820 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -1.459 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -57.892729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.892729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.892729 (E_RNA) where: Base-Base interactions energy: -15.309 where: short stacking energy: -13.869 Base-Backbone interact. energy: -0.432 local terms energy: -42.152192 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -56.090686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.090686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.090686 (E_RNA) where: Base-Base interactions energy: -18.409 where: short stacking energy: -18.409 Base-Backbone interact. energy: -0.020 local terms energy: -37.661996 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -8.268 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -46.965929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.965929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.965929 (E_RNA) where: Base-Base interactions energy: -13.811 where: short stacking energy: -10.025 Base-Backbone interact. energy: -0.125 local terms energy: -33.030525 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -7.647 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -47.238982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.238982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.238982 (E_RNA) where: Base-Base interactions energy: -12.633 where: short stacking energy: -9.744 Base-Backbone interact. energy: -0.563 local terms energy: -34.042201 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -42.458859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.458859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.458859 (E_RNA) where: Base-Base interactions energy: -11.189 where: short stacking energy: -11.449 Base-Backbone interact. energy: -0.700 local terms energy: -30.569554 where: bonds (distance) C4'-P energy: -6.932 bonds (distance) P-C4' energy: -8.176 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -40.317170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.317170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.317170 (E_RNA) where: Base-Base interactions energy: -8.466 where: short stacking energy: -8.466 Base-Backbone interact. energy: -0.141 local terms energy: -31.710136 where: bonds (distance) C4'-P energy: -6.005 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -44.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.835086 (E_RNA) where: Base-Base interactions energy: -10.141 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.761 local terms energy: -33.933765 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: 1.142 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -47.655468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.655468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.655468 (E_RNA) where: Base-Base interactions energy: -13.514 where: short stacking energy: -13.316 Base-Backbone interact. energy: -0.060 local terms energy: -34.080873 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -2.692 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -35.951106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.951106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.951106 (E_RNA) where: Base-Base interactions energy: -9.257 where: short stacking energy: -3.246 Base-Backbone interact. energy: -0.067 local terms energy: -26.626941 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: 3.198 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -39.948101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.948101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.948101 (E_RNA) where: Base-Base interactions energy: -8.329 where: short stacking energy: -8.329 Base-Backbone interact. energy: -0.051 local terms energy: -31.568965 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -56.272669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.272669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.272669 (E_RNA) where: Base-Base interactions energy: -15.725 where: short stacking energy: -15.725 Base-Backbone interact. energy: -0.079 local terms energy: -40.468684 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -51.317102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.317102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.317102 (E_RNA) where: Base-Base interactions energy: -15.578 where: short stacking energy: -15.578 Base-Backbone interact. energy: -0.000 local terms energy: -35.739091 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -6.044 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -6.080 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: 194 Temperature: 1.000000 Total energy: -46.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.739144 (E_RNA) where: Base-Base interactions energy: -16.059 where: short stacking energy: -10.601 Base-Backbone interact. energy: -0.143 local terms energy: -30.536963 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -48.323113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.323113 (E_RNA) where: Base-Base interactions energy: -14.596 where: short stacking energy: -12.157 Base-Backbone interact. energy: -0.075 local terms energy: -33.652775 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -43.064668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.064668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.064668 (E_RNA) where: Base-Base interactions energy: -7.998 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.998 local terms energy: -34.068825 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -49.058524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.058524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.058524 (E_RNA) where: Base-Base interactions energy: -14.449 where: short stacking energy: -14.449 Base-Backbone interact. energy: -0.101 local terms energy: -34.509049 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -44.996154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.996154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.996154 (E_RNA) where: Base-Base interactions energy: -10.928 where: short stacking energy: -10.928 Base-Backbone interact. energy: -1.285 local terms energy: -32.783772 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -7.029 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -41.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.828901 (E_RNA) where: Base-Base interactions energy: -8.570 where: short stacking energy: -8.570 Base-Backbone interact. energy: -0.150 local terms energy: -33.109406 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -43.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.249173 (E_RNA) where: Base-Base interactions energy: -12.220 where: short stacking energy: -9.126 Base-Backbone interact. energy: -0.113 local terms energy: -30.916658 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -1.311 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -37.895814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.895814 (E_RNA) where: Base-Base interactions energy: -9.557 where: short stacking energy: -9.557 Base-Backbone interact. energy: 0.274 local terms energy: -28.613130 where: bonds (distance) C4'-P energy: -4.658 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -7.452 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -54.834568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.834568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.834568 (E_RNA) where: Base-Base interactions energy: -16.148 where: short stacking energy: -16.148 Base-Backbone interact. energy: -0.001 local terms energy: -38.685431 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -5.193 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -57.927908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.927908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.927908 (E_RNA) where: Base-Base interactions energy: -20.931 where: short stacking energy: -16.270 Base-Backbone interact. energy: -0.165 local terms energy: -36.831695 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -49.206979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.206979 (E_RNA) where: Base-Base interactions energy: -14.343 where: short stacking energy: -12.456 Base-Backbone interact. energy: -0.124 local terms energy: -34.739785 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -8.130 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: 0.037 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -49.245606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.245606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.245606 (E_RNA) where: Base-Base interactions energy: -10.600 where: short stacking energy: -10.600 Base-Backbone interact. energy: -0.090 local terms energy: -38.555949 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -48.200013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.200013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.200013 (E_RNA) where: Base-Base interactions energy: -12.194 where: short stacking energy: -12.194 Base-Backbone interact. energy: -0.289 local terms energy: -35.717016 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -6.481 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -45.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.756814 (E_RNA) where: Base-Base interactions energy: -12.100 where: short stacking energy: -12.100 Base-Backbone interact. energy: -0.110 local terms energy: -33.547309 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -7.159 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -46.832720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.832720 (E_RNA) where: Base-Base interactions energy: -11.587 where: short stacking energy: -11.587 Base-Backbone interact. energy: -0.032 local terms energy: -35.213039 where: bonds (distance) C4'-P energy: -7.276 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -41.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.733744 (E_RNA) where: Base-Base interactions energy: -13.414 where: short stacking energy: -10.283 Base-Backbone interact. energy: -0.057 local terms energy: -28.263269 where: bonds (distance) C4'-P energy: -2.783 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -41.096399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.096399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.096399 (E_RNA) where: Base-Base interactions energy: -11.946 where: short stacking energy: -9.387 Base-Backbone interact. energy: -0.011 local terms energy: -29.139132 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -2.484 flat angles P-C4'-P energy: -6.446 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -36.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.353210 (E_RNA) where: Base-Base interactions energy: -9.357 where: short stacking energy: -6.842 Base-Backbone interact. energy: -0.005 local terms energy: -26.991570 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: 4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -56.902919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.902919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.902919 (E_RNA) where: Base-Base interactions energy: -18.763 where: short stacking energy: -13.021 Base-Backbone interact. energy: -0.792 local terms energy: -37.348343 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -53.776319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.776319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.776319 (E_RNA) where: Base-Base interactions energy: -15.955 where: short stacking energy: -11.750 Base-Backbone interact. energy: -0.004 local terms energy: -37.817717 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -54.333254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.333254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.333254 (E_RNA) where: Base-Base interactions energy: -18.408 where: short stacking energy: -15.378 Base-Backbone interact. energy: -0.002 local terms energy: -35.922563 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -50.804347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.804347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.804347 (E_RNA) where: Base-Base interactions energy: -10.066 where: short stacking energy: -10.066 Base-Backbone interact. energy: -0.031 local terms energy: -40.707217 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -46.274706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.274706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.274706 (E_RNA) where: Base-Base interactions energy: -10.359 where: short stacking energy: -10.359 Base-Backbone interact. energy: -0.173 local terms energy: -35.742259 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -44.650394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.650394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.650394 (E_RNA) where: Base-Base interactions energy: -8.106 where: short stacking energy: -8.106 Base-Backbone interact. energy: -0.050 local terms energy: -36.494579 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -3.554 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -45.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.359854 (E_RNA) where: Base-Base interactions energy: -10.496 where: short stacking energy: -10.496 Base-Backbone interact. energy: -0.023 local terms energy: -34.840750 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -4.360 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -39.794682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.794682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.794682 (E_RNA) where: Base-Base interactions energy: -9.225 where: short stacking energy: -8.993 Base-Backbone interact. energy: 0.168 local terms energy: -30.738097 where: bonds (distance) C4'-P energy: -5.250 bonds (distance) P-C4' energy: -9.388 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -41.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.791562 (E_RNA) where: Base-Base interactions energy: -8.597 where: short stacking energy: -8.597 Base-Backbone interact. energy: -0.010 local terms energy: -33.184605 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -0.482 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -41.042437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.042437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.042437 (E_RNA) where: Base-Base interactions energy: -10.456 where: short stacking energy: -9.152 Base-Backbone interact. energy: -0.809 local terms energy: -29.777467 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -61.002124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.002124 (E_RNA) where: Base-Base interactions energy: -20.794 where: short stacking energy: -14.890 Base-Backbone interact. energy: -0.162 local terms energy: -40.045624 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -53.948392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.948392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.948392 (E_RNA) where: Base-Base interactions energy: -17.971 where: short stacking energy: -11.476 Base-Backbone interact. energy: -0.414 local terms energy: -35.562687 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -6.659 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -3.573 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -47.541935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.541935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.541935 (E_RNA) where: Base-Base interactions energy: -7.045 where: short stacking energy: -7.045 Base-Backbone interact. energy: -0.019 local terms energy: -40.477762 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -3.769 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -43.588432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.588432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.588432 (E_RNA) where: Base-Base interactions energy: -14.230 where: short stacking energy: -14.230 Base-Backbone interact. energy: -0.077 local terms energy: -29.281081 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: 3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -46.031438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.031438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.031438 (E_RNA) where: Base-Base interactions energy: -12.325 where: short stacking energy: -12.325 Base-Backbone interact. energy: -0.050 local terms energy: -33.656042 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -1.977 tors. eta vs tors. theta energy: -4.015 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -41.290940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.290940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.290940 (E_RNA) where: Base-Base interactions energy: -15.211 where: short stacking energy: -9.233 Base-Backbone interact. energy: -0.191 local terms energy: -25.888843 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -1.410 tors. eta vs tors. theta energy: 4.040 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -38.446029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.446029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.446029 (E_RNA) where: Base-Base interactions energy: -6.194 where: short stacking energy: -4.403 Base-Backbone interact. energy: -0.093 local terms energy: -32.159506 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: 1.257 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -40.352630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.352630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.352630 (E_RNA) where: Base-Base interactions energy: -7.793 where: short stacking energy: -7.793 Base-Backbone interact. energy: -0.404 local terms energy: -32.156435 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -6.440 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -40.286206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.286206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.286206 (E_RNA) where: Base-Base interactions energy: -10.209 where: short stacking energy: -10.209 Base-Backbone interact. energy: -0.004 local terms energy: -30.073165 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -2.899 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -41.829443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.829443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.829443 (E_RNA) where: Base-Base interactions energy: -6.732 where: short stacking energy: -6.732 Base-Backbone interact. energy: -0.000 local terms energy: -35.096684 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -54.542650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.542650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.542650 (E_RNA) where: Base-Base interactions energy: -14.200 where: short stacking energy: -14.200 Base-Backbone interact. energy: -0.107 local terms energy: -40.234886 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -49.747355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.747355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.747355 (E_RNA) where: Base-Base interactions energy: -14.508 where: short stacking energy: -13.515 Base-Backbone interact. energy: 2.275 local terms energy: -37.514329 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -48.547746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.547746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.547746 (E_RNA) where: Base-Base interactions energy: -17.972 where: short stacking energy: -8.541 Base-Backbone interact. energy: -0.097 local terms energy: -30.478711 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -47.721648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.721648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.721648 (E_RNA) where: Base-Base interactions energy: -13.852 where: short stacking energy: -10.269 Base-Backbone interact. energy: -0.129 local terms energy: -33.740592 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -44.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.307456 (E_RNA) where: Base-Base interactions energy: -11.225 where: short stacking energy: -11.225 Base-Backbone interact. energy: -0.037 local terms energy: -33.045615 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -5.350 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -47.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.164322 (E_RNA) where: Base-Base interactions energy: -14.767 where: short stacking energy: -13.149 Base-Backbone interact. energy: -0.498 local terms energy: -31.899525 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -8.948 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -52.771936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.771936 (E_RNA) where: Base-Base interactions energy: -12.643 where: short stacking energy: -12.124 Base-Backbone interact. energy: -0.000 local terms energy: -40.129077 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -44.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.715339 (E_RNA) where: Base-Base interactions energy: -13.641 where: short stacking energy: -13.641 Base-Backbone interact. energy: -0.112 local terms energy: -30.962846 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -40.436961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.436961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.436961 (E_RNA) where: Base-Base interactions energy: -11.825 where: short stacking energy: -11.825 Base-Backbone interact. energy: -0.156 local terms energy: -28.455036 where: bonds (distance) C4'-P energy: -4.767 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -37.930170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.930170 (E_RNA) where: Base-Base interactions energy: -3.094 where: short stacking energy: -2.134 Base-Backbone interact. energy: -0.002 local terms energy: -34.834141 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -54.788422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.788422 (E_RNA) where: Base-Base interactions energy: -16.728 where: short stacking energy: -16.728 Base-Backbone interact. energy: -0.149 local terms energy: -37.911127 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -52.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.631368 (E_RNA) where: Base-Base interactions energy: -14.775 where: short stacking energy: -14.775 Base-Backbone interact. energy: -0.096 local terms energy: -37.761113 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -54.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.655731 (E_RNA) where: Base-Base interactions energy: -17.645 where: short stacking energy: -15.202 Base-Backbone interact. energy: -0.749 local terms energy: -36.261716 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -45.357631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.357631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.357631 (E_RNA) where: Base-Base interactions energy: -9.887 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.001 local terms energy: -35.469658 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -9.410 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -0.805 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -46.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.386052 (E_RNA) where: Base-Base interactions energy: -12.094 where: short stacking energy: -9.796 Base-Backbone interact. energy: -0.077 local terms energy: -34.215023 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -48.790509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.790509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.790509 (E_RNA) where: Base-Base interactions energy: -14.977 where: short stacking energy: -12.112 Base-Backbone interact. energy: 1.143 local terms energy: -34.957169 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -41.685579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.685579 (E_RNA) where: Base-Base interactions energy: -10.131 where: short stacking energy: -10.131 Base-Backbone interact. energy: -0.012 local terms energy: -31.542724 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -4.929 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -41.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.507832 (E_RNA) where: Base-Base interactions energy: -6.717 where: short stacking energy: -3.128 Base-Backbone interact. energy: -0.282 local terms energy: -34.508899 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -43.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.589066 (E_RNA) where: Base-Base interactions energy: -12.545 where: short stacking energy: -12.545 Base-Backbone interact. energy: -0.003 local terms energy: -31.041965 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -36.340471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.340471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.340471 (E_RNA) where: Base-Base interactions energy: -3.790 where: short stacking energy: -3.007 Base-Backbone interact. energy: -0.101 local terms energy: -32.449208 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -52.057184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.057184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.057184 (E_RNA) where: Base-Base interactions energy: -15.963 where: short stacking energy: -14.037 Base-Backbone interact. energy: -0.216 local terms energy: -35.878472 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: 1.121 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -49.572010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.572010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.572010 (E_RNA) where: Base-Base interactions energy: -12.810 where: short stacking energy: -12.810 Base-Backbone interact. energy: -0.101 local terms energy: -36.661334 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -52.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.713470 (E_RNA) where: Base-Base interactions energy: -14.497 where: short stacking energy: -11.096 Base-Backbone interact. energy: -0.156 local terms energy: -38.060295 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -44.151364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.151364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.151364 (E_RNA) where: Base-Base interactions energy: -10.185 where: short stacking energy: -9.384 Base-Backbone interact. energy: -0.262 local terms energy: -33.704181 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -46.218639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.218639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.218639 (E_RNA) where: Base-Base interactions energy: -12.247 where: short stacking energy: -12.247 Base-Backbone interact. energy: -0.021 local terms energy: -33.950562 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -46.040776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.040776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.040776 (E_RNA) where: Base-Base interactions energy: -13.713 where: short stacking energy: -9.838 Base-Backbone interact. energy: -0.083 local terms energy: -32.244301 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: 1.255 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -36.892593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.892593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.892593 (E_RNA) where: Base-Base interactions energy: -6.717 where: short stacking energy: -6.717 Base-Backbone interact. energy: -0.533 local terms energy: -29.642685 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -42.656393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.656393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.656393 (E_RNA) where: Base-Base interactions energy: -9.261 where: short stacking energy: -7.159 Base-Backbone interact. energy: -0.587 local terms energy: -32.807520 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -6.598 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -0.012 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -37.806345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.806345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.806345 (E_RNA) where: Base-Base interactions energy: -12.137 where: short stacking energy: -10.638 Base-Backbone interact. energy: -0.110 local terms energy: -25.559270 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -1.704 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -44.952066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.952066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.952066 (E_RNA) where: Base-Base interactions energy: -11.829 where: short stacking energy: -11.489 Base-Backbone interact. energy: -0.100 local terms energy: -33.023264 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -4.735 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -5.377 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -59.353281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.353281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.353281 (E_RNA) where: Base-Base interactions energy: -16.436 where: short stacking energy: -14.423 Base-Backbone interact. energy: -0.086 local terms energy: -42.831485 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -52.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.611437 (E_RNA) where: Base-Base interactions energy: -16.947 where: short stacking energy: -14.538 Base-Backbone interact. energy: -0.004 local terms energy: -35.660570 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -49.583782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.583782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.583782 (E_RNA) where: Base-Base interactions energy: -15.739 where: short stacking energy: -12.989 Base-Backbone interact. energy: -0.142 local terms energy: -33.702358 where: bonds (distance) C4'-P energy: -6.050 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -43.791863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.791863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.791863 (E_RNA) where: Base-Base interactions energy: -8.824 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.032 local terms energy: -34.935559 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -50.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.134755 (E_RNA) where: Base-Base interactions energy: -14.065 where: short stacking energy: -8.956 Base-Backbone interact. energy: -0.658 local terms energy: -35.412121 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -38.518301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.518301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.518301 (E_RNA) where: Base-Base interactions energy: -6.992 where: short stacking energy: -6.992 Base-Backbone interact. energy: -0.792 local terms energy: -30.733944 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -41.567190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.567190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.567190 (E_RNA) where: Base-Base interactions energy: -10.658 where: short stacking energy: -6.501 Base-Backbone interact. energy: -0.318 local terms energy: -30.590481 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: 3.732 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -38.842189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.842189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.842189 (E_RNA) where: Base-Base interactions energy: -8.139 where: short stacking energy: -8.139 Base-Backbone interact. energy: 0.249 local terms energy: -30.951533 where: bonds (distance) C4'-P energy: -6.174 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 0.023 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -41.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.614172 (E_RNA) where: Base-Base interactions energy: -8.048 where: short stacking energy: -8.048 Base-Backbone interact. energy: -0.080 local terms energy: -33.486120 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -5.834 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -38.344718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.344718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.344718 (E_RNA) where: Base-Base interactions energy: -6.632 where: short stacking energy: -6.632 Base-Backbone interact. energy: -0.645 local terms energy: -31.067626 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -51.217346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.217346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.217346 (E_RNA) where: Base-Base interactions energy: -16.773 where: short stacking energy: -16.773 Base-Backbone interact. energy: -0.075 local terms energy: -34.369273 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -48.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.194490 (E_RNA) where: Base-Base interactions energy: -15.376 where: short stacking energy: -12.803 Base-Backbone interact. energy: -0.197 local terms energy: -32.621416 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: 0.866 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -49.349244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.349244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.349244 (E_RNA) where: Base-Base interactions energy: -14.571 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.059 local terms energy: -34.719201 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -0.250 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -52.468509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.468509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.468509 (E_RNA) where: Base-Base interactions energy: -21.260 where: short stacking energy: -13.121 Base-Backbone interact. energy: -0.055 local terms energy: -31.153540 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: 0.718 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: 202 Temperature: 1.100000 Total energy: -49.775656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.775656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.775656 (E_RNA) where: Base-Base interactions energy: -10.600 where: short stacking energy: -10.600 Base-Backbone interact. energy: -0.028 local terms energy: -39.147352 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -44.669733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.669733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.669733 (E_RNA) where: Base-Base interactions energy: -15.909 where: short stacking energy: -12.472 Base-Backbone interact. energy: -0.175 local terms energy: -28.585782 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.736 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: 1.128 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -46.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.370380 (E_RNA) where: Base-Base interactions energy: -14.094 where: short stacking energy: -12.831 Base-Backbone interact. energy: -0.002 local terms energy: -32.273860 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -41.902885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.902885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.902885 (E_RNA) where: Base-Base interactions energy: -9.662 where: short stacking energy: -6.329 Base-Backbone interact. energy: -0.069 local terms energy: -32.171612 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -38.346802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.346802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.346802 (E_RNA) where: Base-Base interactions energy: -6.987 where: short stacking energy: -6.987 Base-Backbone interact. energy: -0.160 local terms energy: -31.200014 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -7.680 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -38.865301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.865301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.865301 (E_RNA) where: Base-Base interactions energy: -10.558 where: short stacking energy: -10.558 Base-Backbone interact. energy: -0.002 local terms energy: -28.305058 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -1.811 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -52.727782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.727782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.727782 (E_RNA) where: Base-Base interactions energy: -13.776 where: short stacking energy: -13.776 Base-Backbone interact. energy: -0.000 local terms energy: -38.951464 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -46.917203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.917203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.917203 (E_RNA) where: Base-Base interactions energy: -12.129 where: short stacking energy: -9.262 Base-Backbone interact. energy: -0.009 local terms energy: -34.779667 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -1.893 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -47.338563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.338563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.338563 (E_RNA) where: Base-Base interactions energy: -14.011 where: short stacking energy: -13.059 Base-Backbone interact. energy: -0.091 local terms energy: -33.237441 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -45.542760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.542760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.542760 (E_RNA) where: Base-Base interactions energy: -13.793 where: short stacking energy: -13.793 Base-Backbone interact. energy: -0.013 local terms energy: -31.737153 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -49.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.461684 (E_RNA) where: Base-Base interactions energy: -9.931 where: short stacking energy: -9.931 Base-Backbone interact. energy: -0.000 local terms energy: -39.529965 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -42.796286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.796286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.796286 (E_RNA) where: Base-Base interactions energy: -6.917 where: short stacking energy: -6.364 Base-Backbone interact. energy: -0.783 local terms energy: -35.096275 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: 0.830 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -42.381664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.381664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.381664 (E_RNA) where: Base-Base interactions energy: -11.319 where: short stacking energy: -11.319 Base-Backbone interact. energy: -0.011 local terms energy: -31.051670 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -46.965272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.965272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.965272 (E_RNA) where: Base-Base interactions energy: -14.489 where: short stacking energy: -10.132 Base-Backbone interact. energy: -0.060 local terms energy: -32.416778 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -6.272 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -6.412 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -39.712150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.712150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.712150 (E_RNA) where: Base-Base interactions energy: -8.139 where: short stacking energy: -8.139 Base-Backbone interact. energy: -0.012 local terms energy: -31.561374 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -5.435 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -37.135943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.135943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.135943 (E_RNA) where: Base-Base interactions energy: -3.737 where: short stacking energy: -3.737 Base-Backbone interact. energy: -0.195 local terms energy: -33.203545 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -54.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.831656 (E_RNA) where: Base-Base interactions energy: -16.987 where: short stacking energy: -16.987 Base-Backbone interact. energy: -0.114 local terms energy: -37.730373 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -48.633298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.633298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.633298 (E_RNA) where: Base-Base interactions energy: -12.603 where: short stacking energy: -12.603 Base-Backbone interact. energy: -0.220 local terms energy: -35.810268 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -5.004 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -46.659323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.659323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.659323 (E_RNA) where: Base-Base interactions energy: -12.813 where: short stacking energy: -12.813 Base-Backbone interact. energy: 0.106 local terms energy: -33.952585 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -5.871 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -51.558117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.558117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.558117 (E_RNA) where: Base-Base interactions energy: -16.731 where: short stacking energy: -16.731 Base-Backbone interact. energy: -0.000 local terms energy: -34.827465 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -52.257137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.257137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.257137 (E_RNA) where: Base-Base interactions energy: -16.238 where: short stacking energy: -16.238 Base-Backbone interact. energy: -0.006 local terms energy: -36.012402 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -45.933039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.933039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.933039 (E_RNA) where: Base-Base interactions energy: -15.268 where: short stacking energy: -15.268 Base-Backbone interact. energy: -0.650 local terms energy: -30.014882 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -38.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.347830 (E_RNA) where: Base-Base interactions energy: -6.420 where: short stacking energy: -5.230 Base-Backbone interact. energy: -0.049 local terms energy: -31.878553 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -40.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.744636 (E_RNA) where: Base-Base interactions energy: -8.797 where: short stacking energy: -6.380 Base-Backbone interact. energy: -0.100 local terms energy: -31.846807 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -3.079 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -52.435470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.435470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.435470 (E_RNA) where: Base-Base interactions energy: -14.275 where: short stacking energy: -14.275 Base-Backbone interact. energy: -0.103 local terms energy: -38.057134 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -38.864208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.864208 (E_RNA) where: Base-Base interactions energy: -17.044 where: short stacking energy: -9.555 Base-Backbone interact. energy: -0.058 local terms energy: -21.762158 where: bonds (distance) C4'-P energy: -6.211 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -2.190 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -46.206894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.206894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.206894 (E_RNA) where: Base-Base interactions energy: -11.520 where: short stacking energy: -11.520 Base-Backbone interact. energy: -0.071 local terms energy: -34.615926 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -53.387233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.387233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.387233 (E_RNA) where: Base-Base interactions energy: -19.603 where: short stacking energy: -8.995 Base-Backbone interact. energy: 0.144 local terms energy: -33.927449 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -47.782558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.782558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.782558 (E_RNA) where: Base-Base interactions energy: -17.055 where: short stacking energy: -17.055 Base-Backbone interact. energy: -0.038 local terms energy: -30.690362 where: bonds (distance) C4'-P energy: -6.514 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -45.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.658686 (E_RNA) where: Base-Base interactions energy: -15.622 where: short stacking energy: -8.052 Base-Backbone interact. energy: -0.258 local terms energy: -29.778595 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -7.095 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: 4.445 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -48.152328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.152328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.152328 (E_RNA) where: Base-Base interactions energy: -15.354 where: short stacking energy: -15.354 Base-Backbone interact. energy: -0.005 local terms energy: -32.792766 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -46.642649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.642649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.642649 (E_RNA) where: Base-Base interactions energy: -14.405 where: short stacking energy: -13.701 Base-Backbone interact. energy: -0.000 local terms energy: -32.237302 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -6.274 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -42.916162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.916162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.916162 (E_RNA) where: Base-Base interactions energy: -9.272 where: short stacking energy: -7.606 Base-Backbone interact. energy: -0.238 local terms energy: -33.406196 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -38.444035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.444035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.444035 (E_RNA) where: Base-Base interactions energy: -10.578 where: short stacking energy: -7.235 Base-Backbone interact. energy: -0.094 local terms energy: -27.772628 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -8.608 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -40.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.792700 (E_RNA) where: Base-Base interactions energy: -11.916 where: short stacking energy: -12.210 Base-Backbone interact. energy: 0.027 local terms energy: -28.903814 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -2.564 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -42.715961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.715961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.715961 (E_RNA) where: Base-Base interactions energy: -15.556 where: short stacking energy: -11.766 Base-Backbone interact. energy: 0.367 local terms energy: -27.526457 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -50.633122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.633122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.633122 (E_RNA) where: Base-Base interactions energy: -11.429 where: short stacking energy: -11.429 Base-Backbone interact. energy: -0.085 local terms energy: -39.119371 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -54.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.194490 (E_RNA) where: Base-Base interactions energy: -14.394 where: short stacking energy: -12.075 Base-Backbone interact. energy: -1.493 local terms energy: -38.307071 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -46.040516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.040516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.040516 (E_RNA) where: Base-Base interactions energy: -10.903 where: short stacking energy: -10.903 Base-Backbone interact. energy: -0.133 local terms energy: -35.004452 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -49.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.667922 (E_RNA) where: Base-Base interactions energy: -14.557 where: short stacking energy: -14.557 Base-Backbone interact. energy: -0.075 local terms energy: -35.035532 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -6.903 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -47.054306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.054306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.054306 (E_RNA) where: Base-Base interactions energy: -12.326 where: short stacking energy: -12.171 Base-Backbone interact. energy: -0.111 local terms energy: -34.618049 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -0.891 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -44.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.827424 (E_RNA) where: Base-Base interactions energy: -14.677 where: short stacking energy: -13.037 Base-Backbone interact. energy: -0.003 local terms energy: -30.147473 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: 1.784 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -48.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.135508 (E_RNA) where: Base-Base interactions energy: -13.613 where: short stacking energy: -12.544 Base-Backbone interact. energy: -0.005 local terms energy: -34.517575 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -5.279 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -44.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.008854 (E_RNA) where: Base-Base interactions energy: -15.587 where: short stacking energy: -13.247 Base-Backbone interact. energy: -0.008 local terms energy: -28.413276 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -1.732 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -4.935 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: 206 Temperature: 1.300000 Total energy: -40.671368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.671368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.671368 (E_RNA) where: Base-Base interactions energy: -9.454 where: short stacking energy: -9.960 Base-Backbone interact. energy: -0.053 local terms energy: -31.164245 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -37.725929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.725929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.725929 (E_RNA) where: Base-Base interactions energy: -11.244 where: short stacking energy: -5.439 Base-Backbone interact. energy: -0.260 local terms energy: -26.221877 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -51.988258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.988258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.988258 (E_RNA) where: Base-Base interactions energy: -17.615 where: short stacking energy: -10.182 Base-Backbone interact. energy: -0.103 local terms energy: -34.270729 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -48.777946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.777946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.777946 (E_RNA) where: Base-Base interactions energy: -10.413 where: short stacking energy: -10.413 Base-Backbone interact. energy: -0.009 local terms energy: -38.356397 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -7.447 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -54.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.022635 (E_RNA) where: Base-Base interactions energy: -16.479 where: short stacking energy: -14.826 Base-Backbone interact. energy: -0.131 local terms energy: -37.412686 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -3.399 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -52.646371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.646371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.646371 (E_RNA) where: Base-Base interactions energy: -14.826 where: short stacking energy: -11.160 Base-Backbone interact. energy: -0.081 local terms energy: -37.740020 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -52.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.500942 (E_RNA) where: Base-Base interactions energy: -16.889 where: short stacking energy: -11.712 Base-Backbone interact. energy: -0.109 local terms energy: -35.503557 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -44.407863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.407863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.407863 (E_RNA) where: Base-Base interactions energy: -14.561 where: short stacking energy: -7.242 Base-Backbone interact. energy: -0.093 local terms energy: -29.753530 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -37.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.900261 (E_RNA) where: Base-Base interactions energy: -6.145 where: short stacking energy: -6.145 Base-Backbone interact. energy: -0.080 local terms energy: -31.675715 where: bonds (distance) C4'-P energy: -8.854 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -41.708456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.708456 (E_RNA) where: Base-Base interactions energy: -10.749 where: short stacking energy: -10.749 Base-Backbone interact. energy: -0.283 local terms energy: -30.676240 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -4.706 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -41.977298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.977298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.977298 (E_RNA) where: Base-Base interactions energy: -11.197 where: short stacking energy: -8.000 Base-Backbone interact. energy: -0.106 local terms energy: -30.673718 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -41.178882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.178882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.178882 (E_RNA) where: Base-Base interactions energy: -11.665 where: short stacking energy: -11.665 Base-Backbone interact. energy: -0.002 local terms energy: -29.512323 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -4.335 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -55.956337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.956337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.956337 (E_RNA) where: Base-Base interactions energy: -17.805 where: short stacking energy: -15.530 Base-Backbone interact. energy: -0.064 local terms energy: -38.087787 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -51.686080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.686080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.686080 (E_RNA) where: Base-Base interactions energy: -13.977 where: short stacking energy: -13.977 Base-Backbone interact. energy: -0.000 local terms energy: -37.709427 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -5.174 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -50.475823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.475823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.475823 (E_RNA) where: Base-Base interactions energy: -11.424 where: short stacking energy: -9.601 Base-Backbone interact. energy: -0.104 local terms energy: -38.947883 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -3.884 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -45.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.010741 (E_RNA) where: Base-Base interactions energy: -10.431 where: short stacking energy: -10.431 Base-Backbone interact. energy: -0.132 local terms energy: -34.447382 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -43.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.724214 (E_RNA) where: Base-Base interactions energy: -13.133 where: short stacking energy: -11.313 Base-Backbone interact. energy: 0.111 local terms energy: -30.702389 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -44.671670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.671670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.671670 (E_RNA) where: Base-Base interactions energy: -12.501 where: short stacking energy: -12.501 Base-Backbone interact. energy: -0.053 local terms energy: -32.118072 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -5.590 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -39.037241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.037241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.037241 (E_RNA) where: Base-Base interactions energy: -11.624 where: short stacking energy: -11.624 Base-Backbone interact. energy: -0.015 local terms energy: -27.397873 where: bonds (distance) C4'-P energy: -6.100 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -43.080264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.080264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.080264 (E_RNA) where: Base-Base interactions energy: -12.303 where: short stacking energy: -12.303 Base-Backbone interact. energy: -0.001 local terms energy: -30.776608 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -41.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.603028 (E_RNA) where: Base-Base interactions energy: -6.176 where: short stacking energy: -6.176 Base-Backbone interact. energy: -0.141 local terms energy: -35.285658 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -3.351 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -37.115456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.115456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.115456 (E_RNA) where: Base-Base interactions energy: -9.591 where: short stacking energy: -9.591 Base-Backbone interact. energy: 0.256 local terms energy: -27.780706 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -6.188 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 2.642 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -55.974280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.974280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.974280 (E_RNA) where: Base-Base interactions energy: -23.919 where: short stacking energy: -11.613 Base-Backbone interact. energy: 0.748 local terms energy: -32.802881 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -8.759 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -0.447 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: 209 Temperature: 0.950000 Total energy: -51.777862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.777862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.777862 (E_RNA) where: Base-Base interactions energy: -15.248 where: short stacking energy: -11.956 Base-Backbone interact. energy: -0.267 local terms energy: -36.263678 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -6.518 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: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -49.804190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.804190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.804190 (E_RNA) where: Base-Base interactions energy: -11.791 where: short stacking energy: -10.043 Base-Backbone interact. energy: -0.158 local terms energy: -37.855211 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -51.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.957693 (E_RNA) where: Base-Base interactions energy: -14.639 where: short stacking energy: -10.908 Base-Backbone interact. energy: -0.129 local terms energy: -37.189487 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -47.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.749805 (E_RNA) where: Base-Base interactions energy: -11.656 where: short stacking energy: -11.276 Base-Backbone interact. energy: -0.000 local terms energy: -36.093197 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -41.171365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.171365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.171365 (E_RNA) where: Base-Base interactions energy: -10.919 where: short stacking energy: -6.917 Base-Backbone interact. energy: -0.208 local terms energy: -30.044489 where: bonds (distance) C4'-P energy: -5.818 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: 1.136 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -47.650193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.650193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.650193 (E_RNA) where: Base-Base interactions energy: -17.996 where: short stacking energy: -13.185 Base-Backbone interact. energy: 1.266 local terms energy: -30.919834 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -38.639620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.639620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.639620 (E_RNA) where: Base-Base interactions energy: -10.252 where: short stacking energy: -8.304 Base-Backbone interact. energy: -0.114 local terms energy: -28.273561 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -39.345010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.345010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.345010 (E_RNA) where: Base-Base interactions energy: -6.609 where: short stacking energy: -6.609 Base-Backbone interact. energy: -0.219 local terms energy: -32.516742 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -0.252 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -41.186737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.186737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.186737 (E_RNA) where: Base-Base interactions energy: -11.691 where: short stacking energy: -11.478 Base-Backbone interact. energy: -0.216 local terms energy: -29.279702 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -55.858645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.858645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.858645 (E_RNA) where: Base-Base interactions energy: -17.254 where: short stacking energy: -12.078 Base-Backbone interact. energy: -0.075 local terms energy: -38.529650 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -50.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.165305 (E_RNA) where: Base-Base interactions energy: -15.127 where: short stacking energy: -11.176 Base-Backbone interact. energy: -0.056 local terms energy: -34.982526 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -50.114429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.114429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.114429 (E_RNA) where: Base-Base interactions energy: -11.988 where: short stacking energy: -11.988 Base-Backbone interact. energy: -0.043 local terms energy: -38.083827 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -48.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.259717 (E_RNA) where: Base-Base interactions energy: -12.607 where: short stacking energy: -12.607 Base-Backbone interact. energy: -0.102 local terms energy: -35.550238 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -47.152892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.152892 (E_RNA) where: Base-Base interactions energy: -12.262 where: short stacking energy: -9.727 Base-Backbone interact. energy: 0.699 local terms energy: -35.590339 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -44.482507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.482507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.482507 (E_RNA) where: Base-Base interactions energy: -10.119 where: short stacking energy: -10.119 Base-Backbone interact. energy: -0.227 local terms energy: -34.136417 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -1.362 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -40.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.217281 (E_RNA) where: Base-Base interactions energy: -12.701 where: short stacking energy: -12.701 Base-Backbone interact. energy: 0.387 local terms energy: -27.902859 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -5.501 flat angles P-C4'-P energy: -3.394 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -40.890924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.890924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.890924 (E_RNA) where: Base-Base interactions energy: -9.387 where: short stacking energy: -9.387 Base-Backbone interact. energy: -0.120 local terms energy: -31.384318 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -4.252 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -38.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.554077 (E_RNA) where: Base-Base interactions energy: -4.375 where: short stacking energy: -4.375 Base-Backbone interact. energy: -0.173 local terms energy: -34.006815 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -37.387252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.387252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.387252 (E_RNA) where: Base-Base interactions energy: -7.965 where: short stacking energy: -7.965 Base-Backbone interact. energy: -0.090 local terms energy: -29.331422 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -55.906371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.906371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.906371 (E_RNA) where: Base-Base interactions energy: -10.779 where: short stacking energy: -10.779 Base-Backbone interact. energy: -0.015 local terms energy: -45.112333 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -6.683 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -53.156624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.156624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.156624 (E_RNA) where: Base-Base interactions energy: -18.585 where: short stacking energy: -17.775 Base-Backbone interact. energy: -0.002 local terms energy: -34.569905 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -54.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.318039 (E_RNA) where: Base-Base interactions energy: -15.530 where: short stacking energy: -15.530 Base-Backbone interact. energy: -0.212 local terms energy: -38.576661 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -2.349 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: 211 Temperature: 1.050000 Total energy: -51.912294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.912294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.912294 (E_RNA) where: Base-Base interactions energy: -12.968 where: short stacking energy: -9.112 Base-Backbone interact. energy: -0.098 local terms energy: -38.846185 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -8.231 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -6.074 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -46.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.148887 (E_RNA) where: Base-Base interactions energy: -14.190 where: short stacking energy: -11.504 Base-Backbone interact. energy: -0.049 local terms energy: -31.909757 where: bonds (distance) C4'-P energy: -4.658 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -5.348 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -48.292665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.292665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.292665 (E_RNA) where: Base-Base interactions energy: -9.374 where: short stacking energy: -9.374 Base-Backbone interact. energy: -0.176 local terms energy: -38.742638 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -42.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.085045 (E_RNA) where: Base-Base interactions energy: -11.603 where: short stacking energy: -11.603 Base-Backbone interact. energy: -0.018 local terms energy: -30.463663 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -42.190699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.190699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.190699 (E_RNA) where: Base-Base interactions energy: -12.771 where: short stacking energy: -10.050 Base-Backbone interact. energy: 0.835 local terms energy: -30.255076 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: 0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -36.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.157769 (E_RNA) where: Base-Base interactions energy: -5.392 where: short stacking energy: -3.663 Base-Backbone interact. energy: -1.048 local terms energy: -29.717595 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -39.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.589782 (E_RNA) where: Base-Base interactions energy: -10.585 where: short stacking energy: -6.760 Base-Backbone interact. energy: -1.197 local terms energy: -27.808041 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -53.669648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.669648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.669648 (E_RNA) where: Base-Base interactions energy: -16.438 where: short stacking energy: -14.336 Base-Backbone interact. energy: -0.079 local terms energy: -37.152027 where: bonds (distance) C4'-P energy: -8.025 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -56.995431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.995431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.995431 (E_RNA) where: Base-Base interactions energy: -17.443 where: short stacking energy: -17.443 Base-Backbone interact. energy: -0.168 local terms energy: -39.385047 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -3.034 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -51.851464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.851464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.851464 (E_RNA) where: Base-Base interactions energy: -16.951 where: short stacking energy: -11.931 Base-Backbone interact. energy: -0.090 local terms energy: -34.809723 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -51.456783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.456783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.456783 (E_RNA) where: Base-Base interactions energy: -12.466 where: short stacking energy: -12.466 Base-Backbone interact. energy: -0.032 local terms energy: -38.957936 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -47.338170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.338170 (E_RNA) where: Base-Base interactions energy: -13.189 where: short stacking energy: -12.671 Base-Backbone interact. energy: -0.035 local terms energy: -34.113651 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -3.251 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -43.656788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.656788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.656788 (E_RNA) where: Base-Base interactions energy: -11.372 where: short stacking energy: -8.353 Base-Backbone interact. energy: -0.534 local terms energy: -31.751330 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -3.268 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -39.047212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.047212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.047212 (E_RNA) where: Base-Base interactions energy: -4.465 where: short stacking energy: -4.465 Base-Backbone interact. energy: -1.040 local terms energy: -33.542264 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: 2.089 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -41.638294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.638294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.638294 (E_RNA) where: Base-Base interactions energy: -5.138 where: short stacking energy: -5.069 Base-Backbone interact. energy: -0.387 local terms energy: -36.113190 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -36.919172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.919172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.919172 (E_RNA) where: Base-Base interactions energy: -7.684 where: short stacking energy: -7.258 Base-Backbone interact. energy: -0.104 local terms energy: -29.131344 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -39.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.820697 (E_RNA) where: Base-Base interactions energy: -6.679 where: short stacking energy: -6.679 Base-Backbone interact. energy: 0.073 local terms energy: -33.214906 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -56.823775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.823775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.823775 (E_RNA) where: Base-Base interactions energy: -20.225 where: short stacking energy: -16.000 Base-Backbone interact. energy: -0.006 local terms energy: -36.591917 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -2.440 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -54.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.897601 (E_RNA) where: Base-Base interactions energy: -15.659 where: short stacking energy: -15.659 Base-Backbone interact. energy: -0.006 local terms energy: -39.233276 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -52.570196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.570196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.570196 (E_RNA) where: Base-Base interactions energy: -17.964 where: short stacking energy: -10.696 Base-Backbone interact. energy: -0.584 local terms energy: -34.021912 where: bonds (distance) C4'-P energy: -6.475 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -49.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.198588 (E_RNA) where: Base-Base interactions energy: -10.444 where: short stacking energy: -10.444 Base-Backbone interact. energy: -0.161 local terms energy: -38.593779 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -49.227931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.227931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.227931 (E_RNA) where: Base-Base interactions energy: -12.777 where: short stacking energy: -12.777 Base-Backbone interact. energy: -0.074 local terms energy: -36.376525 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -45.028255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.028255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.028255 (E_RNA) where: Base-Base interactions energy: -10.175 where: short stacking energy: -10.175 Base-Backbone interact. energy: -0.011 local terms energy: -34.842077 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -46.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.132341 (E_RNA) where: Base-Base interactions energy: -10.659 where: short stacking energy: -8.317 Base-Backbone interact. energy: -0.794 local terms energy: -34.678755 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -37.255323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.255323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.255323 (E_RNA) where: Base-Base interactions energy: -6.421 where: short stacking energy: -6.362 Base-Backbone interact. energy: -0.002 local terms energy: -30.831901 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -2.817 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -37.272910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.272910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.272910 (E_RNA) where: Base-Base interactions energy: -7.381 where: short stacking energy: -6.240 Base-Backbone interact. energy: -0.188 local terms energy: -29.703346 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -5.412 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -40.728748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.728748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.728748 (E_RNA) where: Base-Base interactions energy: -11.878 where: short stacking energy: -11.878 Base-Backbone interact. energy: 1.012 local terms energy: -29.862804 where: bonds (distance) C4'-P energy: -6.298 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -53.952935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.952935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.952935 (E_RNA) where: Base-Base interactions energy: -18.197 where: short stacking energy: -17.520 Base-Backbone interact. energy: -0.099 local terms energy: -35.657227 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: 0.273 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -53.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.159799 (E_RNA) where: Base-Base interactions energy: -13.048 where: short stacking energy: -12.354 Base-Backbone interact. energy: -0.369 local terms energy: -39.742923 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -47.762536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.762536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.762536 (E_RNA) where: Base-Base interactions energy: -8.101 where: short stacking energy: -8.101 Base-Backbone interact. energy: -0.057 local terms energy: -39.604055 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -47.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.877239 (E_RNA) where: Base-Base interactions energy: -14.298 where: short stacking energy: -9.524 Base-Backbone interact. energy: -0.193 local terms energy: -33.386217 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -45.941229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.941229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.941229 (E_RNA) where: Base-Base interactions energy: -8.867 where: short stacking energy: -7.907 Base-Backbone interact. energy: -0.979 local terms energy: -36.095233 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -46.057441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.057441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.057441 (E_RNA) where: Base-Base interactions energy: -15.863 where: short stacking energy: -13.069 Base-Backbone interact. energy: -0.129 local terms energy: -30.065511 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -40.949805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.949805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.949805 (E_RNA) where: Base-Base interactions energy: -10.162 where: short stacking energy: -8.255 Base-Backbone interact. energy: -0.082 local terms energy: -30.705464 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -38.513254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.513254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.513254 (E_RNA) where: Base-Base interactions energy: -10.933 where: short stacking energy: -10.933 Base-Backbone interact. energy: -0.580 local terms energy: -27.000720 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -5.165 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: 1.260 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: 214 Temperature: 1.300000 Total energy: -37.442268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.442268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.442268 (E_RNA) where: Base-Base interactions energy: -5.666 where: short stacking energy: -3.883 Base-Backbone interact. energy: -0.983 local terms energy: -30.792779 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -40.796834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.796834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.796834 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.020 local terms energy: -31.964434 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -55.487425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.487425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.487425 (E_RNA) where: Base-Base interactions energy: -19.809 where: short stacking energy: -16.033 Base-Backbone interact. energy: -0.133 local terms energy: -35.545688 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -48.063429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.063429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.063429 (E_RNA) where: Base-Base interactions energy: -11.420 where: short stacking energy: -9.861 Base-Backbone interact. energy: -0.187 local terms energy: -36.455536 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -51.075601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.075601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.075601 (E_RNA) where: Base-Base interactions energy: -14.917 where: short stacking energy: -11.922 Base-Backbone interact. energy: -0.113 local terms energy: -36.045267 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -6.930 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -52.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.622599 (E_RNA) where: Base-Base interactions energy: -12.199 where: short stacking energy: -12.199 Base-Backbone interact. energy: -0.008 local terms energy: -40.415952 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -45.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.680088 (E_RNA) where: Base-Base interactions energy: -10.753 where: short stacking energy: -10.753 Base-Backbone interact. energy: -0.025 local terms energy: -34.901420 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -43.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.443279 (E_RNA) where: Base-Base interactions energy: -12.177 where: short stacking energy: -11.597 Base-Backbone interact. energy: -0.176 local terms energy: -31.089921 where: bonds (distance) C4'-P energy: -3.789 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -1.265 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -43.582910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.582910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.582910 (E_RNA) where: Base-Base interactions energy: -11.480 where: short stacking energy: -11.155 Base-Backbone interact. energy: -0.048 local terms energy: -32.054626 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -5.385 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -41.928285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.928285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.928285 (E_RNA) where: Base-Base interactions energy: -9.464 where: short stacking energy: -9.256 Base-Backbone interact. energy: -0.180 local terms energy: -32.284236 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -4.841 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -44.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.861588 (E_RNA) where: Base-Base interactions energy: -7.069 where: short stacking energy: -6.891 Base-Backbone interact. energy: -0.063 local terms energy: -37.729714 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -42.704438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.704438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.704438 (E_RNA) where: Base-Base interactions energy: -12.277 where: short stacking energy: -12.277 Base-Backbone interact. energy: -0.000 local terms energy: -30.427331 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -57.091078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.091078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.091078 (E_RNA) where: Base-Base interactions energy: -17.204 where: short stacking energy: -17.204 Base-Backbone interact. energy: -0.000 local terms energy: -39.886778 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -49.458945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.458945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.458945 (E_RNA) where: Base-Base interactions energy: -13.228 where: short stacking energy: -11.219 Base-Backbone interact. energy: -0.153 local terms energy: -36.077817 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.475 flat angles P-C4'-P energy: -4.199 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -50.587596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.587596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.587596 (E_RNA) where: Base-Base interactions energy: -14.970 where: short stacking energy: -14.970 Base-Backbone interact. energy: -0.022 local terms energy: -35.595751 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -5.651 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -4.571 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -43.936847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.936847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.936847 (E_RNA) where: Base-Base interactions energy: -11.959 where: short stacking energy: -11.905 Base-Backbone interact. energy: -0.048 local terms energy: -31.929140 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -50.242350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.242350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.242350 (E_RNA) where: Base-Base interactions energy: -14.165 where: short stacking energy: -13.862 Base-Backbone interact. energy: -0.093 local terms energy: -35.984479 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -6.728 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -41.753814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.753814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.753814 (E_RNA) where: Base-Base interactions energy: -7.712 where: short stacking energy: -7.712 Base-Backbone interact. energy: -0.016 local terms energy: -34.026434 where: bonds (distance) C4'-P energy: -5.453 bonds (distance) P-C4' energy: -7.855 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -5.551 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -44.584312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.584312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.584312 (E_RNA) where: Base-Base interactions energy: -12.416 where: short stacking energy: -12.416 Base-Backbone interact. energy: -0.168 local terms energy: -32.000521 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -42.003028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.003028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.003028 (E_RNA) where: Base-Base interactions energy: -9.906 where: short stacking energy: -12.062 Base-Backbone interact. energy: -0.001 local terms energy: -32.095443 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -8.421 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -2.066 tors. eta vs tors. theta energy: -5.345 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -36.855165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.855165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.855165 (E_RNA) where: Base-Base interactions energy: -11.465 where: short stacking energy: -7.360 Base-Backbone interact. energy: -0.040 local terms energy: -25.349372 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -40.589182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.589182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.589182 (E_RNA) where: Base-Base interactions energy: -6.025 where: short stacking energy: -6.025 Base-Backbone interact. energy: -0.083 local terms energy: -34.481932 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -4.139 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -59.510790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.510790 (E_RNA) where: Base-Base interactions energy: -15.357 where: short stacking energy: -14.592 Base-Backbone interact. energy: -0.101 local terms energy: -44.053066 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -52.371502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.371502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.371502 (E_RNA) where: Base-Base interactions energy: -19.188 where: short stacking energy: -13.859 Base-Backbone interact. energy: -0.873 local terms energy: -32.311402 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -53.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.521645 (E_RNA) where: Base-Base interactions energy: -15.338 where: short stacking energy: -15.338 Base-Backbone interact. energy: -0.072 local terms energy: -38.112180 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -5.549 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -45.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.388308 (E_RNA) where: Base-Base interactions energy: -12.021 where: short stacking energy: -12.021 Base-Backbone interact. energy: -0.110 local terms energy: -33.257854 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -4.134 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -46.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.247681 (E_RNA) where: Base-Base interactions energy: -11.342 where: short stacking energy: -11.342 Base-Backbone interact. energy: -0.036 local terms energy: -34.869500 where: bonds (distance) C4'-P energy: -5.731 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -42.512530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.512530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.512530 (E_RNA) where: Base-Base interactions energy: -7.507 where: short stacking energy: -7.507 Base-Backbone interact. energy: -0.400 local terms energy: -34.605548 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -41.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.751923 (E_RNA) where: Base-Base interactions energy: -8.763 where: short stacking energy: -8.943 Base-Backbone interact. energy: -0.180 local terms energy: -32.808879 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -1.579 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -37.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.940621 (E_RNA) where: Base-Base interactions energy: -4.483 where: short stacking energy: -4.483 Base-Backbone interact. energy: -0.069 local terms energy: -33.388605 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -38.722371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.722371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.722371 (E_RNA) where: Base-Base interactions energy: -8.388 where: short stacking energy: -5.166 Base-Backbone interact. energy: -0.102 local terms energy: -30.232021 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -37.151803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.151803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.151803 (E_RNA) where: Base-Base interactions energy: -5.919 where: short stacking energy: -5.919 Base-Backbone interact. energy: -0.032 local terms energy: -31.200210 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -55.529173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.529173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.529173 (E_RNA) where: Base-Base interactions energy: -16.930 where: short stacking energy: -16.930 Base-Backbone interact. energy: -0.003 local terms energy: -38.596232 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -54.204394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.204394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.204394 (E_RNA) where: Base-Base interactions energy: -14.173 where: short stacking energy: -14.173 Base-Backbone interact. energy: -0.013 local terms energy: -40.018259 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -3.739 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -48.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.585431 (E_RNA) where: Base-Base interactions energy: -11.555 where: short stacking energy: -11.555 Base-Backbone interact. energy: -0.099 local terms energy: -36.930592 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -48.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.949990 (E_RNA) where: Base-Base interactions energy: -19.296 where: short stacking energy: -13.643 Base-Backbone interact. energy: -0.168 local terms energy: -29.486412 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -8.473 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -1.100 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -46.576665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.576665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.576665 (E_RNA) where: Base-Base interactions energy: -12.862 where: short stacking energy: -8.952 Base-Backbone interact. energy: -0.144 local terms energy: -33.570088 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -5.457 flat angles P-C4'-P energy: -7.066 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -43.923893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.923893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.923893 (E_RNA) where: Base-Base interactions energy: -7.187 where: short stacking energy: -6.497 Base-Backbone interact. energy: -0.002 local terms energy: -36.734166 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -7.822 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -39.983409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.983409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.983409 (E_RNA) where: Base-Base interactions energy: -10.608 where: short stacking energy: -6.480 Base-Backbone interact. energy: -0.387 local terms energy: -28.988492 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: 2.940 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -40.276757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.276757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.276757 (E_RNA) where: Base-Base interactions energy: -9.020 where: short stacking energy: -9.020 Base-Backbone interact. energy: -0.132 local terms energy: -31.124131 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -40.488755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.488755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.488755 (E_RNA) where: Base-Base interactions energy: -6.321 where: short stacking energy: -6.321 Base-Backbone interact. energy: -0.179 local terms energy: -33.988715 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -1.911 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -38.720372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.720372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.720372 (E_RNA) where: Base-Base interactions energy: -8.039 where: short stacking energy: -8.039 Base-Backbone interact. energy: -0.302 local terms energy: -30.378646 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -50.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.861935 (E_RNA) where: Base-Base interactions energy: -14.911 where: short stacking energy: -9.801 Base-Backbone interact. energy: -0.015 local terms energy: -35.935525 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -5.150 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -50.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.170900 (E_RNA) where: Base-Base interactions energy: -10.132 where: short stacking energy: -10.132 Base-Backbone interact. energy: -0.025 local terms energy: -40.013637 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -50.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.854500 (E_RNA) where: Base-Base interactions energy: -9.125 where: short stacking energy: -10.125 Base-Backbone interact. energy: -0.069 local terms energy: -41.659591 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -47.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.628101 (E_RNA) where: Base-Base interactions energy: -14.794 where: short stacking energy: -14.794 Base-Backbone interact. energy: -0.004 local terms energy: -32.830115 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -4.660 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -46.191280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.191280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.191280 (E_RNA) where: Base-Base interactions energy: -12.259 where: short stacking energy: -12.259 Base-Backbone interact. energy: -0.106 local terms energy: -33.825740 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -47.584749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.584749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.584749 (E_RNA) where: Base-Base interactions energy: -11.480 where: short stacking energy: -11.480 Base-Backbone interact. energy: 0.031 local terms energy: -36.135605 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -46.695521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.695521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.695521 (E_RNA) where: Base-Base interactions energy: -15.531 where: short stacking energy: -12.699 Base-Backbone interact. energy: -0.004 local terms energy: -31.160436 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -5.497 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -42.434808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.434808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.434808 (E_RNA) where: Base-Base interactions energy: -13.859 where: short stacking energy: -13.859 Base-Backbone interact. energy: -0.001 local terms energy: -28.574852 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -6.274 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -35.696730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.696730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.696730 (E_RNA) where: Base-Base interactions energy: -5.961 where: short stacking energy: -5.521 Base-Backbone interact. energy: -0.459 local terms energy: -29.277351 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -40.925453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.925453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.925453 (E_RNA) where: Base-Base interactions energy: -12.513 where: short stacking energy: -12.513 Base-Backbone interact. energy: -0.078 local terms energy: -28.334203 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -5.195 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -50.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.480310 (E_RNA) where: Base-Base interactions energy: -19.475 where: short stacking energy: -12.824 Base-Backbone interact. energy: -0.201 local terms energy: -30.803858 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -52.421245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.421245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.421245 (E_RNA) where: Base-Base interactions energy: -16.587 where: short stacking energy: -15.418 Base-Backbone interact. energy: -0.202 local terms energy: -35.632614 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -0.820 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -50.979513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.979513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.979513 (E_RNA) where: Base-Base interactions energy: -19.580 where: short stacking energy: -7.458 Base-Backbone interact. energy: -0.523 local terms energy: -30.877060 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -50.801680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.801680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.801680 (E_RNA) where: Base-Base interactions energy: -21.601 where: short stacking energy: -15.458 Base-Backbone interact. energy: -0.939 local terms energy: -28.261145 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -5.767 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -47.872697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.872697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.872697 (E_RNA) where: Base-Base interactions energy: -18.128 where: short stacking energy: -15.396 Base-Backbone interact. energy: -0.038 local terms energy: -29.705813 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -3.075 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -6.223 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -44.942997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.942997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.942997 (E_RNA) where: Base-Base interactions energy: -12.926 where: short stacking energy: -12.926 Base-Backbone interact. energy: -0.001 local terms energy: -32.015055 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -47.685419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.685419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.685419 (E_RNA) where: Base-Base interactions energy: -18.829 where: short stacking energy: -13.719 Base-Backbone interact. energy: -0.252 local terms energy: -28.605062 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: 1.584 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -43.712303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.712303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.712303 (E_RNA) where: Base-Base interactions energy: -8.107 where: short stacking energy: -8.107 Base-Backbone interact. energy: -0.010 local terms energy: -35.596154 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -4.862 flat angles P-C4'-P energy: -6.942 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -42.291175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.291175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.291175 (E_RNA) where: Base-Base interactions energy: -12.259 where: short stacking energy: -7.349 Base-Backbone interact. energy: -0.312 local terms energy: -29.719888 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: 0.993 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -36.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.048772 (E_RNA) where: Base-Base interactions energy: -7.090 where: short stacking energy: -6.935 Base-Backbone interact. energy: -0.108 local terms energy: -28.850422 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -57.631401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.631401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.631401 (E_RNA) where: Base-Base interactions energy: -14.800 where: short stacking energy: -9.001 Base-Backbone interact. energy: -0.030 local terms energy: -42.801757 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.689 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -54.483492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.483492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.483492 (E_RNA) where: Base-Base interactions energy: -20.200 where: short stacking energy: -15.464 Base-Backbone interact. energy: -0.531 local terms energy: -33.752046 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -2.420 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -49.552082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.552082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.552082 (E_RNA) where: Base-Base interactions energy: -12.960 where: short stacking energy: -12.960 Base-Backbone interact. energy: -0.007 local terms energy: -36.585392 where: bonds (distance) C4'-P energy: -7.984 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -53.212607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.212607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.212607 (E_RNA) where: Base-Base interactions energy: -15.456 where: short stacking energy: -9.553 Base-Backbone interact. energy: -0.106 local terms energy: -37.650011 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -42.389510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.389510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.389510 (E_RNA) where: Base-Base interactions energy: -14.178 where: short stacking energy: -7.920 Base-Backbone interact. energy: -0.314 local terms energy: -27.898054 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -45.309561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.309561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.309561 (E_RNA) where: Base-Base interactions energy: -12.483 where: short stacking energy: -12.483 Base-Backbone interact. energy: -0.038 local terms energy: -32.787677 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -38.782948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.782948 (E_RNA) where: Base-Base interactions energy: -4.633 where: short stacking energy: -4.633 Base-Backbone interact. energy: -0.099 local terms energy: -34.050952 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: 0.897 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -42.554565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.554565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.554565 (E_RNA) where: Base-Base interactions energy: -9.513 where: short stacking energy: -7.371 Base-Backbone interact. energy: -0.027 local terms energy: -33.014459 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -43.515612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.515612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.515612 (E_RNA) where: Base-Base interactions energy: -11.799 where: short stacking energy: -11.799 Base-Backbone interact. energy: -0.022 local terms energy: -31.694594 where: bonds (distance) C4'-P energy: -3.972 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -2.919 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -37.791649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.791649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.791649 (E_RNA) where: Base-Base interactions energy: -8.763 where: short stacking energy: -8.763 Base-Backbone interact. energy: -0.039 local terms energy: -28.989002 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -4.981 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -58.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.833771 (E_RNA) where: Base-Base interactions energy: -24.145 where: short stacking energy: -16.787 Base-Backbone interact. energy: -0.091 local terms energy: -34.597809 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -58.281409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.281409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.281409 (E_RNA) where: Base-Base interactions energy: -18.879 where: short stacking energy: -13.388 Base-Backbone interact. energy: -1.113 local terms energy: -38.289556 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -3.438 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -50.280011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.280011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.280011 (E_RNA) where: Base-Base interactions energy: -16.312 where: short stacking energy: -16.312 Base-Backbone interact. energy: -0.069 local terms energy: -33.898434 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -6.798 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -50.543935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.543935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.543935 (E_RNA) where: Base-Base interactions energy: -14.621 where: short stacking energy: -12.653 Base-Backbone interact. energy: -0.050 local terms energy: -35.872735 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -46.671717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.671717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.671717 (E_RNA) where: Base-Base interactions energy: -16.275 where: short stacking energy: -11.846 Base-Backbone interact. energy: -0.417 local terms energy: -29.979662 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -48.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.904219 (E_RNA) where: Base-Base interactions energy: -15.037 where: short stacking energy: -11.733 Base-Backbone interact. energy: -0.024 local terms energy: -33.843165 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -1.701 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -48.940717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.940717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.940717 (E_RNA) where: Base-Base interactions energy: -15.055 where: short stacking energy: -9.913 Base-Backbone interact. energy: -0.124 local terms energy: -33.761699 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -5.686 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -43.152245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.152245 (E_RNA) where: Base-Base interactions energy: -14.151 where: short stacking energy: -7.800 Base-Backbone interact. energy: -0.204 local terms energy: -28.797558 where: bonds (distance) C4'-P energy: -6.840 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: 2.363 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: 222 Temperature: 1.300000 Total energy: -40.591379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.591379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.591379 (E_RNA) where: Base-Base interactions energy: -10.251 where: short stacking energy: -8.771 Base-Backbone interact. energy: -0.021 local terms energy: -30.318727 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.097 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -43.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.073537 (E_RNA) where: Base-Base interactions energy: -9.040 where: short stacking energy: -9.040 Base-Backbone interact. energy: -0.000 local terms energy: -34.033030 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -51.906669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.906669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.906669 (E_RNA) where: Base-Base interactions energy: -20.095 where: short stacking energy: -14.041 Base-Backbone interact. energy: -0.481 local terms energy: -31.331033 where: bonds (distance) C4'-P energy: -5.893 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -51.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.144178 (E_RNA) where: Base-Base interactions energy: -11.205 where: short stacking energy: -11.205 Base-Backbone interact. energy: -0.153 local terms energy: -39.786248 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -49.254313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.254313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.254313 (E_RNA) where: Base-Base interactions energy: -15.192 where: short stacking energy: -15.192 Base-Backbone interact. energy: -0.051 local terms energy: -34.011806 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -5.090 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -44.199098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.199098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.199098 (E_RNA) where: Base-Base interactions energy: -5.486 where: short stacking energy: -5.486 Base-Backbone interact. energy: -0.184 local terms energy: -38.529141 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -43.695108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.695108 (E_RNA) where: Base-Base interactions energy: -12.583 where: short stacking energy: -8.668 Base-Backbone interact. energy: -0.408 local terms energy: -30.704275 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -47.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.429713 (E_RNA) where: Base-Base interactions energy: -15.311 where: short stacking energy: -15.311 Base-Backbone interact. energy: 0.043 local terms energy: -32.161918 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -5.010 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -46.515112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.515112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.515112 (E_RNA) where: Base-Base interactions energy: -11.539 where: short stacking energy: -11.539 Base-Backbone interact. energy: -0.100 local terms energy: -34.876160 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -5.534 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -38.507734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.507734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.507734 (E_RNA) where: Base-Base interactions energy: -10.095 where: short stacking energy: -9.315 Base-Backbone interact. energy: -0.245 local terms energy: -28.167368 where: bonds (distance) C4'-P energy: -4.149 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -6.028 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -38.164099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.164099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.164099 (E_RNA) where: Base-Base interactions energy: -9.636 where: short stacking energy: -7.898 Base-Backbone interact. energy: -0.171 local terms energy: -28.357416 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -8.562 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -39.592218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.592218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.592218 (E_RNA) where: Base-Base interactions energy: -8.941 where: short stacking energy: -7.532 Base-Backbone interact. energy: -0.254 local terms energy: -30.396807 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -5.200 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -56.782711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.782711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.782711 (E_RNA) where: Base-Base interactions energy: -16.958 where: short stacking energy: -15.771 Base-Backbone interact. energy: -0.134 local terms energy: -39.691243 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -50.589647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.589647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.589647 (E_RNA) where: Base-Base interactions energy: -8.284 where: short stacking energy: -8.902 Base-Backbone interact. energy: -0.140 local terms energy: -42.165644 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -50.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.692335 (E_RNA) where: Base-Base interactions energy: -14.653 where: short stacking energy: -14.653 Base-Backbone interact. energy: -0.010 local terms energy: -36.029736 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -53.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.794554 (E_RNA) where: Base-Base interactions energy: -16.484 where: short stacking energy: -16.484 Base-Backbone interact. energy: -0.000 local terms energy: -37.310148 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -44.564120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.564120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.564120 (E_RNA) where: Base-Base interactions energy: -10.238 where: short stacking energy: -10.238 Base-Backbone interact. energy: 0.219 local terms energy: -34.544922 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -48.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.186881 (E_RNA) where: Base-Base interactions energy: -14.307 where: short stacking energy: -13.295 Base-Backbone interact. energy: -0.046 local terms energy: -33.833943 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -41.417389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.417389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.417389 (E_RNA) where: Base-Base interactions energy: -9.303 where: short stacking energy: -9.303 Base-Backbone interact. energy: -0.074 local terms energy: -32.040101 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: 1.594 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -42.234463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.234463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.234463 (E_RNA) where: Base-Base interactions energy: -14.630 where: short stacking energy: -11.947 Base-Backbone interact. energy: 1.364 local terms energy: -28.967843 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: 2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -42.170477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.170477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.170477 (E_RNA) where: Base-Base interactions energy: -14.919 where: short stacking energy: -10.277 Base-Backbone interact. energy: -0.145 local terms energy: -27.106126 where: bonds (distance) C4'-P energy: -6.216 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: 6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -37.148186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.148186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.148186 (E_RNA) where: Base-Base interactions energy: -11.928 where: short stacking energy: -11.476 Base-Backbone interact. energy: -0.014 local terms energy: -25.206681 where: bonds (distance) C4'-P energy: -3.643 bonds (distance) P-C4' energy: -5.626 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -55.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.604114 (E_RNA) where: Base-Base interactions energy: -15.806 where: short stacking energy: -14.558 Base-Backbone interact. energy: -0.238 local terms energy: -39.559365 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -52.194517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.194517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.194517 (E_RNA) where: Base-Base interactions energy: -15.621 where: short stacking energy: -11.928 Base-Backbone interact. energy: -0.018 local terms energy: -36.555522 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -5.707 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -47.950606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.950606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.950606 (E_RNA) where: Base-Base interactions energy: -10.215 where: short stacking energy: -9.752 Base-Backbone interact. energy: -0.001 local terms energy: -37.734676 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -3.343 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -51.471664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.471664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.471664 (E_RNA) where: Base-Base interactions energy: -16.383 where: short stacking energy: -15.726 Base-Backbone interact. energy: -0.000 local terms energy: -35.088725 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -3.722 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -51.692691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.692691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.692691 (E_RNA) where: Base-Base interactions energy: -13.362 where: short stacking energy: -13.362 Base-Backbone interact. energy: -0.801 local terms energy: -37.529461 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -4.409 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -48.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.648586 (E_RNA) where: Base-Base interactions energy: -14.086 where: short stacking energy: -14.086 Base-Backbone interact. energy: -0.117 local terms energy: -34.445524 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -37.362085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.362085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.362085 (E_RNA) where: Base-Base interactions energy: -8.293 where: short stacking energy: -6.774 Base-Backbone interact. energy: -1.168 local terms energy: -27.900892 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: 3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -41.757916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.757916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.757916 (E_RNA) where: Base-Base interactions energy: -9.936 where: short stacking energy: -6.889 Base-Backbone interact. energy: -0.093 local terms energy: -31.728983 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -0.145 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -37.322025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.322025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.322025 (E_RNA) where: Base-Base interactions energy: -7.158 where: short stacking energy: -7.158 Base-Backbone interact. energy: -0.050 local terms energy: -30.113923 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -34.732102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.732102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.732102 (E_RNA) where: Base-Base interactions energy: -4.220 where: short stacking energy: -2.017 Base-Backbone interact. energy: -0.083 local terms energy: -30.429655 where: bonds (distance) C4'-P energy: -7.378 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -5.198 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -55.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.138500 (E_RNA) where: Base-Base interactions energy: -14.910 where: short stacking energy: -14.910 Base-Backbone interact. energy: -0.005 local terms energy: -40.222866 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -53.360937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.360937 (E_RNA) where: Base-Base interactions energy: -17.810 where: short stacking energy: -11.091 Base-Backbone interact. energy: -0.316 local terms energy: -35.235550 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -52.054668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.054668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.054668 (E_RNA) where: Base-Base interactions energy: -12.365 where: short stacking energy: -12.365 Base-Backbone interact. energy: -0.077 local terms energy: -39.613021 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -7.523 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -46.143113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.143113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.143113 (E_RNA) where: Base-Base interactions energy: -13.619 where: short stacking energy: -10.715 Base-Backbone interact. energy: -0.024 local terms energy: -32.500130 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -47.727981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.727981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.727981 (E_RNA) where: Base-Base interactions energy: -13.686 where: short stacking energy: -13.686 Base-Backbone interact. energy: -0.099 local terms energy: -33.942844 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -6.042 flat angles P-C4'-P energy: -3.566 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -48.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.981383 (E_RNA) where: Base-Base interactions energy: -20.309 where: short stacking energy: -4.711 Base-Backbone interact. energy: -0.990 local terms energy: -27.681992 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -5.060 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -41.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.712166 (E_RNA) where: Base-Base interactions energy: -10.478 where: short stacking energy: -6.628 Base-Backbone interact. energy: -0.116 local terms energy: -31.118213 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.708 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -41.266423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.266423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.266423 (E_RNA) where: Base-Base interactions energy: -8.682 where: short stacking energy: -8.682 Base-Backbone interact. energy: -0.102 local terms energy: -32.482541 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -41.744552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.744552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.744552 (E_RNA) where: Base-Base interactions energy: -10.849 where: short stacking energy: -7.613 Base-Backbone interact. energy: -0.091 local terms energy: -30.804221 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -37.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.808672 (E_RNA) where: Base-Base interactions energy: -8.021 where: short stacking energy: -8.299 Base-Backbone interact. energy: 2.331 local terms energy: -32.118334 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -56.235264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.235264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.235264 (E_RNA) where: Base-Base interactions energy: -17.290 where: short stacking energy: -15.595 Base-Backbone interact. energy: -0.210 local terms energy: -38.734860 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -53.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.766373 (E_RNA) where: Base-Base interactions energy: -15.834 where: short stacking energy: -15.834 Base-Backbone interact. energy: -0.002 local terms energy: -37.929513 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -46.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.981233 (E_RNA) where: Base-Base interactions energy: -10.710 where: short stacking energy: -7.696 Base-Backbone interact. energy: -0.194 local terms energy: -36.077455 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -47.963381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.963381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.963381 (E_RNA) where: Base-Base interactions energy: -11.607 where: short stacking energy: -11.699 Base-Backbone interact. energy: -0.298 local terms energy: -36.059152 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -0.899 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -43.700426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.700426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.700426 (E_RNA) where: Base-Base interactions energy: -8.499 where: short stacking energy: -8.873 Base-Backbone interact. energy: -0.157 local terms energy: -35.044297 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -5.439 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -40.357572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.357572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.357572 (E_RNA) where: Base-Base interactions energy: -6.045 where: short stacking energy: -6.045 Base-Backbone interact. energy: 0.655 local terms energy: -34.967774 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -2.442 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -40.773589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.773589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.773589 (E_RNA) where: Base-Base interactions energy: -4.648 where: short stacking energy: -4.713 Base-Backbone interact. energy: -0.134 local terms energy: -35.992335 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -45.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.655634 (E_RNA) where: Base-Base interactions energy: -10.962 where: short stacking energy: -10.962 Base-Backbone interact. energy: -0.025 local terms energy: -34.668315 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -1.046 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -44.347017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.347017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.347017 (E_RNA) where: Base-Base interactions energy: -8.024 where: short stacking energy: -8.024 Base-Backbone interact. energy: -0.215 local terms energy: -36.108147 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -34.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.928585 (E_RNA) where: Base-Base interactions energy: -5.351 where: short stacking energy: -5.351 Base-Backbone interact. energy: -0.047 local terms energy: -29.530253 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -55.336670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.336670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.336670 (E_RNA) where: Base-Base interactions energy: -16.945 where: short stacking energy: -13.898 Base-Backbone interact. energy: -0.128 local terms energy: -38.263843 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -52.715550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.715550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.715550 (E_RNA) where: Base-Base interactions energy: -12.785 where: short stacking energy: -12.785 Base-Backbone interact. energy: -0.042 local terms energy: -39.888544 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -50.768790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.768790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.768790 (E_RNA) where: Base-Base interactions energy: -12.972 where: short stacking energy: -12.972 Base-Backbone interact. energy: -0.064 local terms energy: -37.732529 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -52.639382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.639382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.639382 (E_RNA) where: Base-Base interactions energy: -13.032 where: short stacking energy: -13.032 Base-Backbone interact. energy: -0.046 local terms energy: -39.561394 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -41.017081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.017081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.017081 (E_RNA) where: Base-Base interactions energy: -12.627 where: short stacking energy: -12.627 Base-Backbone interact. energy: -0.216 local terms energy: -28.173578 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -8.836 flat angles C4'-P-C4' energy: -6.458 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -47.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.531948 (E_RNA) where: Base-Base interactions energy: -11.579 where: short stacking energy: -11.579 Base-Backbone interact. energy: -0.173 local terms energy: -35.780342 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -2.694 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -46.076957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.076957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.076957 (E_RNA) where: Base-Base interactions energy: -17.710 where: short stacking energy: -14.025 Base-Backbone interact. energy: -0.108 local terms energy: -28.258315 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: 1.805 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -39.670978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.670978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.670978 (E_RNA) where: Base-Base interactions energy: -14.689 where: short stacking energy: -9.369 Base-Backbone interact. energy: -0.006 local terms energy: -24.975569 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -44.444500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.444500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.444500 (E_RNA) where: Base-Base interactions energy: -10.049 where: short stacking energy: -10.049 Base-Backbone interact. energy: -1.064 local terms energy: -33.331372 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -37.824657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.824657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.824657 (E_RNA) where: Base-Base interactions energy: -7.484 where: short stacking energy: -5.653 Base-Backbone interact. energy: -0.091 local terms energy: -30.249581 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -5.424 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -51.310536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.310536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.310536 (E_RNA) where: Base-Base interactions energy: -13.190 where: short stacking energy: -11.556 Base-Backbone interact. energy: -0.100 local terms energy: -38.021110 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -52.272934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.272934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.272934 (E_RNA) where: Base-Base interactions energy: -17.556 where: short stacking energy: -14.071 Base-Backbone interact. energy: -0.293 local terms energy: -34.423577 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -42.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.418334 (E_RNA) where: Base-Base interactions energy: -17.036 where: short stacking energy: -12.720 Base-Backbone interact. energy: -0.036 local terms energy: -25.346396 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.139 flat angles P-C4'-P energy: -5.312 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -48.898842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.898842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.898842 (E_RNA) where: Base-Base interactions energy: -12.423 where: short stacking energy: -12.423 Base-Backbone interact. energy: -0.003 local terms energy: -36.472439 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -49.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.044476 (E_RNA) where: Base-Base interactions energy: -12.778 where: short stacking energy: -10.626 Base-Backbone interact. energy: -0.022 local terms energy: -36.244552 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.021 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -44.747096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.747096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.747096 (E_RNA) where: Base-Base interactions energy: -13.257 where: short stacking energy: -13.257 Base-Backbone interact. energy: -0.589 local terms energy: -30.901169 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -37.820880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.820880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.820880 (E_RNA) where: Base-Base interactions energy: -5.140 where: short stacking energy: -5.140 Base-Backbone interact. energy: -0.106 local terms energy: -32.574256 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: 0.897 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -37.047436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.047436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.047436 (E_RNA) where: Base-Base interactions energy: -4.780 where: short stacking energy: -4.780 Base-Backbone interact. energy: -0.086 local terms energy: -32.181994 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -9.086 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -43.187832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.187832 (E_RNA) where: Base-Base interactions energy: -12.900 where: short stacking energy: -3.758 Base-Backbone interact. energy: -0.149 local terms energy: -30.138476 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -37.881314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.881314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.881314 (E_RNA) where: Base-Base interactions energy: -7.435 where: short stacking energy: -7.699 Base-Backbone interact. energy: -0.003 local terms energy: -30.443661 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -47.163315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.163315 (E_RNA) where: Base-Base interactions energy: -13.037 where: short stacking energy: -10.454 Base-Backbone interact. energy: -0.046 local terms energy: -34.080717 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -52.492779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.492779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.492779 (E_RNA) where: Base-Base interactions energy: -17.733 where: short stacking energy: -13.691 Base-Backbone interact. energy: -0.000 local terms energy: -34.758991 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -7.855 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -52.497123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.497123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.497123 (E_RNA) where: Base-Base interactions energy: -15.025 where: short stacking energy: -14.636 Base-Backbone interact. energy: -0.100 local terms energy: -37.371263 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -50.834115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.834115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.834115 (E_RNA) where: Base-Base interactions energy: -15.965 where: short stacking energy: -14.651 Base-Backbone interact. energy: -0.890 local terms energy: -33.978717 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -43.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.639464 (E_RNA) where: Base-Base interactions energy: -8.426 where: short stacking energy: -6.517 Base-Backbone interact. energy: -0.573 local terms energy: -34.639932 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: 0.646 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -44.852589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.852589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.852589 (E_RNA) where: Base-Base interactions energy: -11.932 where: short stacking energy: -8.010 Base-Backbone interact. energy: -0.427 local terms energy: -32.494087 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -44.085140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.085140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.085140 (E_RNA) where: Base-Base interactions energy: -8.609 where: short stacking energy: -8.609 Base-Backbone interact. energy: -1.135 local terms energy: -34.341244 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -42.888449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.888449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.888449 (E_RNA) where: Base-Base interactions energy: -6.250 where: short stacking energy: -6.158 Base-Backbone interact. energy: -0.090 local terms energy: -36.549079 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -39.361743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.361743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.361743 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.075 local terms energy: -32.889978 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -6.315 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -41.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.396902 (E_RNA) where: Base-Base interactions energy: -10.697 where: short stacking energy: -10.697 Base-Backbone interact. energy: -0.120 local terms energy: -30.580102 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -1.072 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -52.553303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.553303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.553303 (E_RNA) where: Base-Base interactions energy: -10.012 where: short stacking energy: -10.012 Base-Backbone interact. energy: -0.001 local terms energy: -42.539610 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -4.621 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -48.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.051847 (E_RNA) where: Base-Base interactions energy: -12.949 where: short stacking energy: -12.499 Base-Backbone interact. energy: -0.095 local terms energy: -35.008772 where: bonds (distance) C4'-P energy: -8.098 bonds (distance) P-C4' energy: -7.700 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -55.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.325765 (E_RNA) where: Base-Base interactions energy: -20.133 where: short stacking energy: -13.818 Base-Backbone interact. energy: -0.031 local terms energy: -35.161870 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -2.138 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -42.252952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.252952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.252952 (E_RNA) where: Base-Base interactions energy: -6.540 where: short stacking energy: -6.540 Base-Backbone interact. energy: -0.704 local terms energy: -35.009546 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -44.730664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.730664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.730664 (E_RNA) where: Base-Base interactions energy: -11.495 where: short stacking energy: -11.495 Base-Backbone interact. energy: -0.039 local terms energy: -33.197207 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -43.819900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.819900 (E_RNA) where: Base-Base interactions energy: -12.544 where: short stacking energy: -9.550 Base-Backbone interact. energy: -0.092 local terms energy: -31.183309 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: 0.791 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -46.734688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.734688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.734688 (E_RNA) where: Base-Base interactions energy: -12.980 where: short stacking energy: -11.073 Base-Backbone interact. energy: -0.011 local terms energy: -33.744331 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -8.676 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -45.874787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.874787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.874787 (E_RNA) where: Base-Base interactions energy: -12.673 where: short stacking energy: -12.673 Base-Backbone interact. energy: -0.084 local terms energy: -33.118382 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -2.188 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -41.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.811662 (E_RNA) where: Base-Base interactions energy: -15.544 where: short stacking energy: -12.361 Base-Backbone interact. energy: -0.005 local terms energy: -26.262500 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -1.738 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -40.876883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.876883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.876883 (E_RNA) where: Base-Base interactions energy: -13.667 where: short stacking energy: -12.005 Base-Backbone interact. energy: -0.003 local terms energy: -27.207747 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -4.815 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -55.942476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.942476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.942476 (E_RNA) where: Base-Base interactions energy: -22.902 where: short stacking energy: -17.225 Base-Backbone interact. energy: -0.368 local terms energy: -32.672436 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -49.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.773840 (E_RNA) where: Base-Base interactions energy: -13.409 where: short stacking energy: -13.409 Base-Backbone interact. energy: -0.199 local terms energy: -36.165368 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -57.440367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.440367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.440367 (E_RNA) where: Base-Base interactions energy: -16.741 where: short stacking energy: -16.741 Base-Backbone interact. energy: -0.000 local terms energy: -40.699817 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -51.265024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.265024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.265024 (E_RNA) where: Base-Base interactions energy: -19.194 where: short stacking energy: -16.348 Base-Backbone interact. energy: -0.045 local terms energy: -32.025618 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -6.378 flat angles P-C4'-P energy: -4.330 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -41.590690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.590690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.590690 (E_RNA) where: Base-Base interactions energy: -8.660 where: short stacking energy: -8.660 Base-Backbone interact. energy: -0.129 local terms energy: -32.801958 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -45.253863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.253863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.253863 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -11.576 Base-Backbone interact. energy: -0.095 local terms energy: -31.016861 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -43.433369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.433369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.433369 (E_RNA) where: Base-Base interactions energy: -11.286 where: short stacking energy: -11.286 Base-Backbone interact. energy: -0.003 local terms energy: -32.144619 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -4.111 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -47.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.232472 (E_RNA) where: Base-Base interactions energy: -13.430 where: short stacking energy: -13.430 Base-Backbone interact. energy: -0.091 local terms energy: -33.710883 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -39.922379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.922379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.922379 (E_RNA) where: Base-Base interactions energy: -7.938 where: short stacking energy: -7.422 Base-Backbone interact. energy: -0.706 local terms energy: -31.278152 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -37.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.595551 (E_RNA) where: Base-Base interactions energy: -6.932 where: short stacking energy: -6.932 Base-Backbone interact. energy: -0.056 local terms energy: -30.607612 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -53.338861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.338861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.338861 (E_RNA) where: Base-Base interactions energy: -17.965 where: short stacking energy: -7.759 Base-Backbone interact. energy: -0.096 local terms energy: -35.277081 where: bonds (distance) C4'-P energy: -4.957 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -52.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.547635 (E_RNA) where: Base-Base interactions energy: -14.150 where: short stacking energy: -14.150 Base-Backbone interact. energy: -0.040 local terms energy: -38.357388 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -48.444269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.444269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.444269 (E_RNA) where: Base-Base interactions energy: -18.023 where: short stacking energy: -14.151 Base-Backbone interact. energy: -0.072 local terms energy: -30.349988 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -5.046 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: 1.835 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -52.119441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.119441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.119441 (E_RNA) where: Base-Base interactions energy: -14.635 where: short stacking energy: -11.817 Base-Backbone interact. energy: -0.009 local terms energy: -37.475099 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -42.876165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.876165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.876165 (E_RNA) where: Base-Base interactions energy: -9.884 where: short stacking energy: -9.884 Base-Backbone interact. energy: -0.073 local terms energy: -32.918600 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -42.508777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.508777 (E_RNA) where: Base-Base interactions energy: -9.966 where: short stacking energy: -9.966 Base-Backbone interact. energy: -0.209 local terms energy: -32.333551 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -38.328651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.328651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.328651 (E_RNA) where: Base-Base interactions energy: -7.425 where: short stacking energy: -7.425 Base-Backbone interact. energy: -0.100 local terms energy: -30.803555 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -5.379 flat angles P-C4'-P energy: -5.119 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -40.544835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.544835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.544835 (E_RNA) where: Base-Base interactions energy: -5.549 where: short stacking energy: -5.549 Base-Backbone interact. energy: -0.000 local terms energy: -34.995695 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -0.171 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -39.908113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.908113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.908113 (E_RNA) where: Base-Base interactions energy: -9.600 where: short stacking energy: -10.100 Base-Backbone interact. energy: 1.203 local terms energy: -31.511052 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -4.735 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -40.541368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.541368 (E_RNA) where: Base-Base interactions energy: -15.194 where: short stacking energy: -8.915 Base-Backbone interact. energy: -0.408 local terms energy: -24.939457 where: bonds (distance) C4'-P energy: -7.395 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: 1.247 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -52.567913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.567913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.567913 (E_RNA) where: Base-Base interactions energy: -16.085 where: short stacking energy: -13.361 Base-Backbone interact. energy: -0.476 local terms energy: -36.006747 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -56.073838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.073838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.073838 (E_RNA) where: Base-Base interactions energy: -18.758 where: short stacking energy: -14.593 Base-Backbone interact. energy: -0.048 local terms energy: -37.268157 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -49.390489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.390489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.390489 (E_RNA) where: Base-Base interactions energy: -17.298 where: short stacking energy: -16.557 Base-Backbone interact. energy: -0.037 local terms energy: -32.055397 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -3.440 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -48.882240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.882240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.882240 (E_RNA) where: Base-Base interactions energy: -14.952 where: short stacking energy: -10.599 Base-Backbone interact. energy: -1.842 local terms energy: -32.088350 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -41.806696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.806696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.806696 (E_RNA) where: Base-Base interactions energy: -12.878 where: short stacking energy: -8.088 Base-Backbone interact. energy: -0.215 local terms energy: -28.714211 where: bonds (distance) C4'-P energy: -5.934 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -47.652927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.652927 (E_RNA) where: Base-Base interactions energy: -10.199 where: short stacking energy: -10.199 Base-Backbone interact. energy: -0.960 local terms energy: -36.493894 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -2.035 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -40.328794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.328794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.328794 (E_RNA) where: Base-Base interactions energy: -7.810 where: short stacking energy: -7.810 Base-Backbone interact. energy: -0.044 local terms energy: -32.474646 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -8.241 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -42.060827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.060827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.060827 (E_RNA) where: Base-Base interactions energy: -9.120 where: short stacking energy: -9.120 Base-Backbone interact. energy: -0.374 local terms energy: -32.566620 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -38.131801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.131801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.131801 (E_RNA) where: Base-Base interactions energy: -12.959 where: short stacking energy: -8.402 Base-Backbone interact. energy: -0.084 local terms energy: -25.088606 where: bonds (distance) C4'-P energy: -5.693 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -37.766576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.766576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.766576 (E_RNA) where: Base-Base interactions energy: -4.834 where: short stacking energy: -4.834 Base-Backbone interact. energy: -0.146 local terms energy: -32.786251 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -5.933 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -2.803 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -47.585606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.585606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.585606 (E_RNA) where: Base-Base interactions energy: -9.787 where: short stacking energy: -9.787 Base-Backbone interact. energy: -0.069 local terms energy: -37.729550 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -47.133250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.133250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.133250 (E_RNA) where: Base-Base interactions energy: -11.085 where: short stacking energy: -7.641 Base-Backbone interact. energy: -0.197 local terms energy: -35.851777 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -54.857632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.857632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.857632 (E_RNA) where: Base-Base interactions energy: -16.319 where: short stacking energy: -16.319 Base-Backbone interact. energy: -0.099 local terms energy: -38.439606 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -46.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.044410 (E_RNA) where: Base-Base interactions energy: -6.343 where: short stacking energy: -6.168 Base-Backbone interact. energy: -0.141 local terms energy: -39.559937 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -43.423064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.423064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.423064 (E_RNA) where: Base-Base interactions energy: -10.440 where: short stacking energy: -8.822 Base-Backbone interact. energy: -0.127 local terms energy: -32.856563 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -42.398158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.398158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.398158 (E_RNA) where: Base-Base interactions energy: -7.660 where: short stacking energy: -7.660 Base-Backbone interact. energy: -0.130 local terms energy: -34.608251 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -47.805896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.805896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.805896 (E_RNA) where: Base-Base interactions energy: -15.741 where: short stacking energy: -13.594 Base-Backbone interact. energy: -0.001 local terms energy: -32.063371 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -5.154 flat angles P-C4'-P energy: -6.790 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -37.850182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.850182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.850182 (E_RNA) where: Base-Base interactions energy: -7.906 where: short stacking energy: -5.170 Base-Backbone interact. energy: -0.211 local terms energy: -29.733609 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -44.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.101300 (E_RNA) where: Base-Base interactions energy: -11.246 where: short stacking energy: -11.246 Base-Backbone interact. energy: -0.092 local terms energy: -32.762650 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -37.920896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.920896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.920896 (E_RNA) where: Base-Base interactions energy: -7.754 where: short stacking energy: -7.621 Base-Backbone interact. energy: -0.011 local terms energy: -30.155849 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -52.492454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.492454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.492454 (E_RNA) where: Base-Base interactions energy: -16.107 where: short stacking energy: -16.107 Base-Backbone interact. energy: -0.011 local terms energy: -36.374751 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -52.081607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.081607 (E_RNA) where: Base-Base interactions energy: -15.981 where: short stacking energy: -13.732 Base-Backbone interact. energy: -0.102 local terms energy: -35.998779 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -48.025195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.025195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.025195 (E_RNA) where: Base-Base interactions energy: -13.140 where: short stacking energy: -13.140 Base-Backbone interact. energy: 0.223 local terms energy: -35.107965 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -43.631867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.631867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.631867 (E_RNA) where: Base-Base interactions energy: -10.401 where: short stacking energy: -10.401 Base-Backbone interact. energy: -0.134 local terms energy: -33.097109 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -44.625491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.625491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.625491 (E_RNA) where: Base-Base interactions energy: -12.100 where: short stacking energy: -9.589 Base-Backbone interact. energy: -0.064 local terms energy: -32.461181 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -7.160 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: 1.898 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -41.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.929528 (E_RNA) where: Base-Base interactions energy: -7.097 where: short stacking energy: -4.997 Base-Backbone interact. energy: -0.577 local terms energy: -34.256053 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -38.322946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.322946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.322946 (E_RNA) where: Base-Base interactions energy: -8.844 where: short stacking energy: -8.844 Base-Backbone interact. energy: -0.206 local terms energy: -29.272784 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -3.758 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -43.890049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.890049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.890049 (E_RNA) where: Base-Base interactions energy: -15.003 where: short stacking energy: -11.303 Base-Backbone interact. energy: -0.008 local terms energy: -28.878731 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -4.786 flat angles C4'-P-C4' energy: -3.769 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -39.997149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.997149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.997149 (E_RNA) where: Base-Base interactions energy: -8.636 where: short stacking energy: -8.646 Base-Backbone interact. energy: -0.042 local terms energy: -31.318646 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -42.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.180558 (E_RNA) where: Base-Base interactions energy: -16.473 where: short stacking energy: -12.358 Base-Backbone interact. energy: -0.227 local terms energy: -25.480630 where: bonds (distance) C4'-P energy: -4.187 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -6.055 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -54.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.524154 (E_RNA) where: Base-Base interactions energy: -14.976 where: short stacking energy: -14.976 Base-Backbone interact. energy: -0.003 local terms energy: -39.545653 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -53.222618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.222618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.222618 (E_RNA) where: Base-Base interactions energy: -13.238 where: short stacking energy: -13.238 Base-Backbone interact. energy: -0.658 local terms energy: -39.326489 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -7.265 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -46.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.348710 (E_RNA) where: Base-Base interactions energy: -11.438 where: short stacking energy: -9.333 Base-Backbone interact. energy: -0.001 local terms energy: -34.909005 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -2.976 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -45.535986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.535986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.535986 (E_RNA) where: Base-Base interactions energy: -11.255 where: short stacking energy: -11.255 Base-Backbone interact. energy: -0.040 local terms energy: -34.241160 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -48.006042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.006042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.006042 (E_RNA) where: Base-Base interactions energy: -9.917 where: short stacking energy: -9.829 Base-Backbone interact. energy: -0.102 local terms energy: -37.987454 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -40.632111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.632111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.632111 (E_RNA) where: Base-Base interactions energy: -12.028 where: short stacking energy: -12.028 Base-Backbone interact. energy: -0.603 local terms energy: -28.001053 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: 1.531 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -40.211660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.211660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.211660 (E_RNA) where: Base-Base interactions energy: -4.041 where: short stacking energy: -4.041 Base-Backbone interact. energy: -0.920 local terms energy: -35.250277 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -40.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.335825 (E_RNA) where: Base-Base interactions energy: -5.590 where: short stacking energy: -5.162 Base-Backbone interact. energy: -0.388 local terms energy: -34.357596 where: bonds (distance) C4'-P energy: -6.161 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -41.915128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.915128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.915128 (E_RNA) where: Base-Base interactions energy: -9.484 where: short stacking energy: -9.484 Base-Backbone interact. energy: -0.010 local terms energy: -32.420776 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -8.108 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -35.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.744892 (E_RNA) where: Base-Base interactions energy: -7.563 where: short stacking energy: -7.563 Base-Backbone interact. energy: -0.302 local terms energy: -27.879735 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -9.439 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -50.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.805090 (E_RNA) where: Base-Base interactions energy: -17.857 where: short stacking energy: -7.739 Base-Backbone interact. energy: -0.317 local terms energy: -32.631782 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -4.330 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -54.245653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.245653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.245653 (E_RNA) where: Base-Base interactions energy: -16.508 where: short stacking energy: -15.727 Base-Backbone interact. energy: 0.031 local terms energy: -37.768447 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -3.435 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -49.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.526994 (E_RNA) where: Base-Base interactions energy: -15.167 where: short stacking energy: -11.567 Base-Backbone interact. energy: -0.015 local terms energy: -34.344943 where: bonds (distance) C4'-P energy: -6.241 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -47.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.669141 (E_RNA) where: Base-Base interactions energy: -12.615 where: short stacking energy: -12.615 Base-Backbone interact. energy: -0.590 local terms energy: -34.464402 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -3.837 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -50.855371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.855371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.855371 (E_RNA) where: Base-Base interactions energy: -12.812 where: short stacking energy: -12.812 Base-Backbone interact. energy: -0.015 local terms energy: -38.028420 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -51.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.453572 (E_RNA) where: Base-Base interactions energy: -18.338 where: short stacking energy: -14.132 Base-Backbone interact. energy: -0.270 local terms energy: -32.845448 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -8.025 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -47.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.504430 (E_RNA) where: Base-Base interactions energy: -12.360 where: short stacking energy: -9.844 Base-Backbone interact. energy: -0.209 local terms energy: -34.935250 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -41.016732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.016732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.016732 (E_RNA) where: Base-Base interactions energy: -7.869 where: short stacking energy: -6.625 Base-Backbone interact. energy: -0.251 local terms energy: -32.896787 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -38.290758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.290758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.290758 (E_RNA) where: Base-Base interactions energy: -4.356 where: short stacking energy: -4.139 Base-Backbone interact. energy: 0.592 local terms energy: -34.526521 where: bonds (distance) C4'-P energy: -7.412 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -43.791305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.791305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.791305 (E_RNA) where: Base-Base interactions energy: -10.726 where: short stacking energy: -9.346 Base-Backbone interact. energy: -0.303 local terms energy: -32.762919 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -50.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.378045 (E_RNA) where: Base-Base interactions energy: -14.994 where: short stacking energy: -13.963 Base-Backbone interact. energy: -0.112 local terms energy: -35.272420 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -56.425888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.425888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.425888 (E_RNA) where: Base-Base interactions energy: -14.751 where: short stacking energy: -10.806 Base-Backbone interact. energy: -0.101 local terms energy: -41.574342 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -52.605590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.605590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.605590 (E_RNA) where: Base-Base interactions energy: -17.579 where: short stacking energy: -12.320 Base-Backbone interact. energy: -0.150 local terms energy: -34.876628 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -45.396472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.396472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.396472 (E_RNA) where: Base-Base interactions energy: -14.027 where: short stacking energy: -9.753 Base-Backbone interact. energy: -0.018 local terms energy: -31.350886 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -49.934877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.934877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.934877 (E_RNA) where: Base-Base interactions energy: -16.467 where: short stacking energy: -14.505 Base-Backbone interact. energy: -0.000 local terms energy: -33.468062 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -43.496948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.496948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.496948 (E_RNA) where: Base-Base interactions energy: -11.154 where: short stacking energy: -9.617 Base-Backbone interact. energy: -0.038 local terms energy: -32.305542 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -2.035 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -39.615100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.615100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.615100 (E_RNA) where: Base-Base interactions energy: -8.583 where: short stacking energy: -8.583 Base-Backbone interact. energy: -0.275 local terms energy: -30.757632 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -41.578141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.578141 (E_RNA) where: Base-Base interactions energy: -9.659 where: short stacking energy: -9.659 Base-Backbone interact. energy: -0.000 local terms energy: -31.919003 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -41.861168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.861168 (E_RNA) where: Base-Base interactions energy: -15.621 where: short stacking energy: -13.127 Base-Backbone interact. energy: 0.256 local terms energy: -26.495508 where: bonds (distance) C4'-P energy: -5.736 bonds (distance) P-C4' energy: -9.193 flat angles C4'-P-C4' energy: -3.846 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -36.079827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.079827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.079827 (E_RNA) where: Base-Base interactions energy: -4.460 where: short stacking energy: -2.808 Base-Backbone interact. energy: -0.001 local terms energy: -31.618497 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -6.421 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -5.447 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: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -55.226777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.226777 (E_RNA) where: Base-Base interactions energy: -13.508 where: short stacking energy: -10.186 Base-Backbone interact. energy: -0.093 local terms energy: -41.625872 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -4.410 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -50.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.884577 (E_RNA) where: Base-Base interactions energy: -11.661 where: short stacking energy: -9.497 Base-Backbone interact. energy: -0.264 local terms energy: -38.958950 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -48.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.250389 (E_RNA) where: Base-Base interactions energy: -16.872 where: short stacking energy: -15.849 Base-Backbone interact. energy: -0.004 local terms energy: -31.374745 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -5.477 flat angles P-C4'-P energy: -8.369 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -44.452199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.452199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.452199 (E_RNA) where: Base-Base interactions energy: -11.261 where: short stacking energy: -10.188 Base-Backbone interact. energy: -1.254 local terms energy: -31.936387 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -44.384410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.384410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.384410 (E_RNA) where: Base-Base interactions energy: -9.154 where: short stacking energy: -8.268 Base-Backbone interact. energy: -0.296 local terms energy: -34.934355 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -47.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.139318 (E_RNA) where: Base-Base interactions energy: -13.537 where: short stacking energy: -13.537 Base-Backbone interact. energy: -0.003 local terms energy: -33.599481 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -39.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.607235 (E_RNA) where: Base-Base interactions energy: -13.963 where: short stacking energy: -10.593 Base-Backbone interact. energy: -0.202 local terms energy: -25.442628 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: 3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -38.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.718772 (E_RNA) where: Base-Base interactions energy: -8.126 where: short stacking energy: -7.731 Base-Backbone interact. energy: -0.032 local terms energy: -30.560905 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -38.211951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.211951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.211951 (E_RNA) where: Base-Base interactions energy: -6.342 where: short stacking energy: -3.317 Base-Backbone interact. energy: -0.219 local terms energy: -31.650818 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -44.832892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.832892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.832892 (E_RNA) where: Base-Base interactions energy: -11.269 where: short stacking energy: -9.972 Base-Backbone interact. energy: -0.067 local terms energy: -33.496975 where: bonds (distance) C4'-P energy: -6.497 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -47.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.507672 (E_RNA) where: Base-Base interactions energy: -12.467 where: short stacking energy: -7.206 Base-Backbone interact. energy: -0.114 local terms energy: -34.926072 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -52.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.478488 (E_RNA) where: Base-Base interactions energy: -16.391 where: short stacking energy: -16.391 Base-Backbone interact. energy: -0.687 local terms energy: -35.400083 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -48.005912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.005912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.005912 (E_RNA) where: Base-Base interactions energy: -14.529 where: short stacking energy: -10.982 Base-Backbone interact. energy: -0.663 local terms energy: -32.813700 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -3.057 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -50.226352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.226352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.226352 (E_RNA) where: Base-Base interactions energy: -21.759 where: short stacking energy: -11.638 Base-Backbone interact. energy: -0.217 local terms energy: -28.250674 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.051 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: 0.149 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -53.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.687543 (E_RNA) where: Base-Base interactions energy: -14.493 where: short stacking energy: -14.493 Base-Backbone interact. energy: -0.012 local terms energy: -39.182061 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -5.736 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -41.117126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.117126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.117126 (E_RNA) where: Base-Base interactions energy: -8.193 where: short stacking energy: -8.193 Base-Backbone interact. energy: -0.029 local terms energy: -32.895493 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -4.758 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -47.808609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.808609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.808609 (E_RNA) where: Base-Base interactions energy: -14.087 where: short stacking energy: -14.087 Base-Backbone interact. energy: 0.883 local terms energy: -34.605220 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -6.495 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -3.089 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -42.198224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.198224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.198224 (E_RNA) where: Base-Base interactions energy: -7.725 where: short stacking energy: -5.594 Base-Backbone interact. energy: -0.173 local terms energy: -34.300296 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -43.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.470196 (E_RNA) where: Base-Base interactions energy: -10.600 where: short stacking energy: -9.678 Base-Backbone interact. energy: -0.091 local terms energy: -32.779323 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -41.293130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.293130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.293130 (E_RNA) where: Base-Base interactions energy: -10.301 where: short stacking energy: -7.825 Base-Backbone interact. energy: -0.042 local terms energy: -30.950889 where: bonds (distance) C4'-P energy: -7.545 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -53.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.832338 (E_RNA) where: Base-Base interactions energy: -16.087 where: short stacking energy: -15.221 Base-Backbone interact. energy: -0.042 local terms energy: -37.703630 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -52.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.612503 (E_RNA) where: Base-Base interactions energy: -14.849 where: short stacking energy: -14.849 Base-Backbone interact. energy: -0.079 local terms energy: -37.684923 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -50.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.380072 (E_RNA) where: Base-Base interactions energy: -11.324 where: short stacking energy: -11.407 Base-Backbone interact. energy: -1.045 local terms energy: -38.010615 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -46.211529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.211529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.211529 (E_RNA) where: Base-Base interactions energy: -10.032 where: short stacking energy: -7.195 Base-Backbone interact. energy: -0.001 local terms energy: -36.179365 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -45.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.308411 (E_RNA) where: Base-Base interactions energy: -7.602 where: short stacking energy: -7.602 Base-Backbone interact. energy: -0.677 local terms energy: -37.029493 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 0.367 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -45.342904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.342904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.342904 (E_RNA) where: Base-Base interactions energy: -12.642 where: short stacking energy: -11.515 Base-Backbone interact. energy: -0.073 local terms energy: -32.627585 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -42.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.312091 (E_RNA) where: Base-Base interactions energy: -8.017 where: short stacking energy: -6.682 Base-Backbone interact. energy: -0.084 local terms energy: -34.211047 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -38.691904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.691904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.691904 (E_RNA) where: Base-Base interactions energy: -12.060 where: short stacking energy: -11.884 Base-Backbone interact. energy: -0.085 local terms energy: -26.546889 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -36.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.805299 (E_RNA) where: Base-Base interactions energy: -11.792 where: short stacking energy: -11.792 Base-Backbone interact. energy: -1.109 local terms energy: -23.903954 where: bonds (distance) C4'-P energy: -7.657 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -5.046 flat angles P-C4'-P energy: -0.734 tors. eta vs tors. theta energy: 0.381 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -40.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.466044 (E_RNA) where: Base-Base interactions energy: -13.549 where: short stacking energy: -13.549 Base-Backbone interact. energy: -0.107 local terms energy: -26.809567 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.103 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -53.845069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.845069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.845069 (E_RNA) where: Base-Base interactions energy: -17.818 where: short stacking energy: -12.555 Base-Backbone interact. energy: 0.360 local terms energy: -36.387428 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -2.089 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -52.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.175046 (E_RNA) where: Base-Base interactions energy: -16.433 where: short stacking energy: -14.317 Base-Backbone interact. energy: -0.230 local terms energy: -35.511631 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -7.095 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -50.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.573593 (E_RNA) where: Base-Base interactions energy: -11.951 where: short stacking energy: -11.951 Base-Backbone interact. energy: -0.028 local terms energy: -38.593697 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -50.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.373717 (E_RNA) where: Base-Base interactions energy: -9.773 where: short stacking energy: -9.773 Base-Backbone interact. energy: -0.001 local terms energy: -40.599185 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -41.067049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.067049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.067049 (E_RNA) where: Base-Base interactions energy: -9.290 where: short stacking energy: -9.290 Base-Backbone interact. energy: -0.027 local terms energy: -31.750758 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -5.113 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -44.156037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.156037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.156037 (E_RNA) where: Base-Base interactions energy: -12.349 where: short stacking energy: -9.230 Base-Backbone interact. energy: -0.041 local terms energy: -31.765904 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -41.943954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.943954 (E_RNA) where: Base-Base interactions energy: -10.160 where: short stacking energy: -10.160 Base-Backbone interact. energy: -0.363 local terms energy: -31.420945 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -6.224 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -36.681968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.681968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.681968 (E_RNA) where: Base-Base interactions energy: -4.512 where: short stacking energy: -2.965 Base-Backbone interact. energy: -0.906 local terms energy: -31.263177 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -38.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.610934 (E_RNA) where: Base-Base interactions energy: -11.883 where: short stacking energy: -6.236 Base-Backbone interact. energy: -0.101 local terms energy: -26.626553 where: bonds (distance) C4'-P energy: -5.793 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: 0.927 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -43.222686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.222686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.222686 (E_RNA) where: Base-Base interactions energy: -7.537 where: short stacking energy: -7.754 Base-Backbone interact. energy: -0.610 local terms energy: -35.075230 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -0.751 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -47.020470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.020470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.020470 (E_RNA) where: Base-Base interactions energy: -10.545 where: short stacking energy: -10.545 Base-Backbone interact. energy: -0.099 local terms energy: -36.376232 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -1.697 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: 244 Temperature: 0.950000 Total energy: -51.345821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.345821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.345821 (E_RNA) where: Base-Base interactions energy: -18.231 where: short stacking energy: -13.807 Base-Backbone interact. energy: -0.097 local terms energy: -33.018017 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -48.186258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.186258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.186258 (E_RNA) where: Base-Base interactions energy: -12.337 where: short stacking energy: -9.474 Base-Backbone interact. energy: -0.073 local terms energy: -35.776581 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -50.874173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.874173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.874173 (E_RNA) where: Base-Base interactions energy: -13.308 where: short stacking energy: -6.097 Base-Backbone interact. energy: -0.208 local terms energy: -37.358119 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -41.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.541258 (E_RNA) where: Base-Base interactions energy: -9.587 where: short stacking energy: -7.556 Base-Backbone interact. energy: -0.281 local terms energy: -31.672867 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -8.466 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -41.479001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.479001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.479001 (E_RNA) where: Base-Base interactions energy: -6.472 where: short stacking energy: -6.472 Base-Backbone interact. energy: -0.342 local terms energy: -34.664604 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -2.895 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: 244 Temperature: 1.200000 Total energy: -42.487262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.487262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.487262 (E_RNA) where: Base-Base interactions energy: -14.999 where: short stacking energy: -14.693 Base-Backbone interact. energy: -0.317 local terms energy: -27.170573 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: 0.553 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -45.261767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.261767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.261767 (E_RNA) where: Base-Base interactions energy: -14.962 where: short stacking energy: -11.153 Base-Backbone interact. energy: -0.186 local terms energy: -30.113452 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -4.488 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -37.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.371892 (E_RNA) where: Base-Base interactions energy: -8.266 where: short stacking energy: -5.306 Base-Backbone interact. energy: 0.118 local terms energy: -29.224027 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: 2.513 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -38.622151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.622151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.622151 (E_RNA) where: Base-Base interactions energy: -10.477 where: short stacking energy: -7.000 Base-Backbone interact. energy: -0.356 local terms energy: -27.789558 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -57.860050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.860050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.860050 (E_RNA) where: Base-Base interactions energy: -17.862 where: short stacking energy: -16.619 Base-Backbone interact. energy: -0.016 local terms energy: -39.981726 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -5.001 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -57.585466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.585466 (E_RNA) where: Base-Base interactions energy: -14.490 where: short stacking energy: -14.490 Base-Backbone interact. energy: -0.019 local terms energy: -43.077113 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -47.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.107878 (E_RNA) where: Base-Base interactions energy: -10.652 where: short stacking energy: -10.652 Base-Backbone interact. energy: -0.143 local terms energy: -36.312991 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -45.561560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.561560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.561560 (E_RNA) where: Base-Base interactions energy: -13.066 where: short stacking energy: -10.633 Base-Backbone interact. energy: -0.211 local terms energy: -32.284696 where: bonds (distance) C4'-P energy: -6.848 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -0.752 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: 245 Temperature: 1.100000 Total energy: -46.873542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.873542 (E_RNA) where: Base-Base interactions energy: -10.884 where: short stacking energy: -10.884 Base-Backbone interact. energy: 0.131 local terms energy: -36.121198 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -43.898630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.898630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.898630 (E_RNA) where: Base-Base interactions energy: -13.364 where: short stacking energy: -11.387 Base-Backbone interact. energy: -0.119 local terms energy: -30.415737 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -7.432 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -44.504740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.504740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.504740 (E_RNA) where: Base-Base interactions energy: -10.682 where: short stacking energy: -10.682 Base-Backbone interact. energy: -0.024 local terms energy: -33.798872 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -0.261 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -43.399847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.399847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.399847 (E_RNA) where: Base-Base interactions energy: -13.468 where: short stacking energy: -12.174 Base-Backbone interact. energy: -0.015 local terms energy: -29.916748 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -44.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.755495 (E_RNA) where: Base-Base interactions energy: -9.286 where: short stacking energy: -3.798 Base-Backbone interact. energy: -0.112 local terms energy: -35.357339 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -1.100 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -39.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.007069 (E_RNA) where: Base-Base interactions energy: -11.763 where: short stacking energy: -9.788 Base-Backbone interact. energy: -0.020 local terms energy: -27.224772 where: bonds (distance) C4'-P energy: -6.423 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -48.791583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.791583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.791583 (E_RNA) where: Base-Base interactions energy: -11.806 where: short stacking energy: -11.455 Base-Backbone interact. energy: -0.478 local terms energy: -36.507159 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -43.917172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.917172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.917172 (E_RNA) where: Base-Base interactions energy: -8.159 where: short stacking energy: -8.159 Base-Backbone interact. energy: -0.121 local terms energy: -35.637680 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -47.079175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.079175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.079175 (E_RNA) where: Base-Base interactions energy: -12.653 where: short stacking energy: -12.368 Base-Backbone interact. energy: -0.138 local terms energy: -34.288137 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -51.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.982406 (E_RNA) where: Base-Base interactions energy: -16.890 where: short stacking energy: -14.508 Base-Backbone interact. energy: -0.131 local terms energy: -34.961499 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -8.562 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -46.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.419767 (E_RNA) where: Base-Base interactions energy: -15.416 where: short stacking energy: -13.186 Base-Backbone interact. energy: -0.003 local terms energy: -31.000715 where: bonds (distance) C4'-P energy: -6.618 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -47.619358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.619358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.619358 (E_RNA) where: Base-Base interactions energy: -15.756 where: short stacking energy: -12.205 Base-Backbone interact. energy: -0.495 local terms energy: -31.368559 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -44.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.754067 (E_RNA) where: Base-Base interactions energy: -8.527 where: short stacking energy: -8.527 Base-Backbone interact. energy: -0.004 local terms energy: -36.223529 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -42.164454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.164454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.164454 (E_RNA) where: Base-Base interactions energy: -10.802 where: short stacking energy: -7.868 Base-Backbone interact. energy: -0.162 local terms energy: -31.200501 where: bonds (distance) C4'-P energy: -4.945 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -43.402159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.402159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.402159 (E_RNA) where: Base-Base interactions energy: -9.753 where: short stacking energy: -9.753 Base-Backbone interact. energy: -0.046 local terms energy: -33.603028 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -3.932 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -41.821030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.821030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.821030 (E_RNA) where: Base-Base interactions energy: -11.863 where: short stacking energy: -7.840 Base-Backbone interact. energy: -0.077 local terms energy: -29.881188 where: bonds (distance) C4'-P energy: -4.783 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -54.694394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.694394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.694394 (E_RNA) where: Base-Base interactions energy: -17.884 where: short stacking energy: -11.626 Base-Backbone interact. energy: -0.159 local terms energy: -36.651035 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -56.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.799789 (E_RNA) where: Base-Base interactions energy: -17.605 where: short stacking energy: -11.418 Base-Backbone interact. energy: -0.281 local terms energy: -38.913900 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -5.800 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -56.002231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.002231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.002231 (E_RNA) where: Base-Base interactions energy: -15.279 where: short stacking energy: -15.773 Base-Backbone interact. energy: -0.047 local terms energy: -40.676932 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -3.977 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -47.076752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.076752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.076752 (E_RNA) where: Base-Base interactions energy: -12.215 where: short stacking energy: -11.211 Base-Backbone interact. energy: -1.576 local terms energy: -33.286562 where: bonds (distance) C4'-P energy: -6.042 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -42.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.488173 (E_RNA) where: Base-Base interactions energy: -9.770 where: short stacking energy: -5.460 Base-Backbone interact. energy: -0.173 local terms energy: -32.544875 where: bonds (distance) C4'-P energy: -6.833 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.573 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -36.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.789677 (E_RNA) where: Base-Base interactions energy: -8.520 where: short stacking energy: -8.520 Base-Backbone interact. energy: -0.259 local terms energy: -28.010340 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -2.041 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -42.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.008981 (E_RNA) where: Base-Base interactions energy: -10.653 where: short stacking energy: -8.939 Base-Backbone interact. energy: -0.845 local terms energy: -30.510962 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -2.146 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -39.767989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.767989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.767989 (E_RNA) where: Base-Base interactions energy: -13.675 where: short stacking energy: -13.675 Base-Backbone interact. energy: -0.163 local terms energy: -25.929312 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -40.115049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.115049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.115049 (E_RNA) where: Base-Base interactions energy: -7.384 where: short stacking energy: -4.641 Base-Backbone interact. energy: -1.051 local terms energy: -31.680400 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -7.552 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -38.600079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.600079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.600079 (E_RNA) where: Base-Base interactions energy: -14.545 where: short stacking energy: -11.642 Base-Backbone interact. energy: 0.315 local terms energy: -24.370377 where: bonds (distance) C4'-P energy: -4.791 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: 0.120 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -55.268063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.268063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.268063 (E_RNA) where: Base-Base interactions energy: -16.762 where: short stacking energy: -14.843 Base-Backbone interact. energy: -0.854 local terms energy: -37.652752 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -51.561147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.561147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.561147 (E_RNA) where: Base-Base interactions energy: -14.790 where: short stacking energy: -14.790 Base-Backbone interact. energy: -0.197 local terms energy: -36.573985 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -49.443025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.443025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.443025 (E_RNA) where: Base-Base interactions energy: -16.557 where: short stacking energy: -13.711 Base-Backbone interact. energy: -0.010 local terms energy: -32.876093 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -50.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.217551 (E_RNA) where: Base-Base interactions energy: -18.406 where: short stacking energy: -15.313 Base-Backbone interact. energy: -0.100 local terms energy: -31.712274 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -8.205 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -44.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.404547 (E_RNA) where: Base-Base interactions energy: -12.794 where: short stacking energy: -12.933 Base-Backbone interact. energy: -0.005 local terms energy: -31.604974 where: bonds (distance) C4'-P energy: -7.086 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -1.041 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -50.806722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.806722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.806722 (E_RNA) where: Base-Base interactions energy: -12.688 where: short stacking energy: -12.688 Base-Backbone interact. energy: -0.003 local terms energy: -38.115007 where: bonds (distance) C4'-P energy: -6.351 bonds (distance) P-C4' energy: -8.481 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -48.231445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.231445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.231445 (E_RNA) where: Base-Base interactions energy: -9.856 where: short stacking energy: -9.856 Base-Backbone interact. energy: -0.112 local terms energy: -38.262703 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -6.494 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -44.481261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.481261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.481261 (E_RNA) where: Base-Base interactions energy: -11.388 where: short stacking energy: -8.171 Base-Backbone interact. energy: -0.193 local terms energy: -32.901076 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -2.542 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -40.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.822218 (E_RNA) where: Base-Base interactions energy: -11.796 where: short stacking energy: -11.117 Base-Backbone interact. energy: -0.263 local terms energy: -28.763128 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -0.622 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -40.457721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.457721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.457721 (E_RNA) where: Base-Base interactions energy: -5.481 where: short stacking energy: -5.481 Base-Backbone interact. energy: 0.068 local terms energy: -35.044605 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -5.831 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -57.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.383109 (E_RNA) where: Base-Base interactions energy: -17.340 where: short stacking energy: -17.340 Base-Backbone interact. energy: -0.000 local terms energy: -40.042859 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -5.670 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -55.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.814140 (E_RNA) where: Base-Base interactions energy: -15.511 where: short stacking energy: -15.511 Base-Backbone interact. energy: -0.032 local terms energy: -40.271825 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -53.210183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.210183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.210183 (E_RNA) where: Base-Base interactions energy: -17.317 where: short stacking energy: -17.317 Base-Backbone interact. energy: -0.097 local terms energy: -35.795603 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -0.996 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -46.418192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.418192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.418192 (E_RNA) where: Base-Base interactions energy: -12.792 where: short stacking energy: -8.484 Base-Backbone interact. energy: -0.535 local terms energy: -33.091124 where: bonds (distance) C4'-P energy: -5.275 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -42.526149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.526149 (E_RNA) where: Base-Base interactions energy: -9.874 where: short stacking energy: -5.337 Base-Backbone interact. energy: -0.043 local terms energy: -32.608841 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -46.535359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.535359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.535359 (E_RNA) where: Base-Base interactions energy: -13.068 where: short stacking energy: -10.364 Base-Backbone interact. energy: -0.117 local terms energy: -33.350034 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -42.709699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.709699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.709699 (E_RNA) where: Base-Base interactions energy: -7.870 where: short stacking energy: -8.388 Base-Backbone interact. energy: -0.002 local terms energy: -34.838288 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -51.655045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.655045 (E_RNA) where: Base-Base interactions energy: -13.948 where: short stacking energy: -13.948 Base-Backbone interact. energy: -0.000 local terms energy: -37.707313 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -35.885183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.885183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.885183 (E_RNA) where: Base-Base interactions energy: -12.048 where: short stacking energy: -4.494 Base-Backbone interact. energy: -0.235 local terms energy: -23.602199 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -5.486 flat angles P-C4'-P energy: -4.468 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -40.790048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.790048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.790048 (E_RNA) where: Base-Base interactions energy: -10.891 where: short stacking energy: -9.726 Base-Backbone interact. energy: -0.107 local terms energy: -29.792210 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -1.955 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -53.913594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.913594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.913594 (E_RNA) where: Base-Base interactions energy: -13.539 where: short stacking energy: -13.539 Base-Backbone interact. energy: -0.001 local terms energy: -40.373305 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -56.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.401516 (E_RNA) where: Base-Base interactions energy: -20.565 where: short stacking energy: -15.749 Base-Backbone interact. energy: -0.070 local terms energy: -35.766211 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -48.133825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.133825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.133825 (E_RNA) where: Base-Base interactions energy: -14.210 where: short stacking energy: -11.718 Base-Backbone interact. energy: -0.052 local terms energy: -33.871606 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -48.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.556460 (E_RNA) where: Base-Base interactions energy: -7.833 where: short stacking energy: -7.833 Base-Backbone interact. energy: -0.218 local terms energy: -40.505728 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -50.102335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.102335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.102335 (E_RNA) where: Base-Base interactions energy: -16.579 where: short stacking energy: -15.027 Base-Backbone interact. energy: -0.030 local terms energy: -33.493325 where: bonds (distance) C4'-P energy: -4.593 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -3.690 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -43.482097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.482097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.482097 (E_RNA) where: Base-Base interactions energy: -15.072 where: short stacking energy: -12.021 Base-Backbone interact. energy: -0.024 local terms energy: -28.385502 where: bonds (distance) C4'-P energy: -6.629 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -42.380760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.380760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.380760 (E_RNA) where: Base-Base interactions energy: -8.763 where: short stacking energy: -8.763 Base-Backbone interact. energy: -0.055 local terms energy: -33.563500 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -8.876 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: 0.944 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -37.839934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.839934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.839934 (E_RNA) where: Base-Base interactions energy: -11.117 where: short stacking energy: -9.024 Base-Backbone interact. energy: 0.223 local terms energy: -26.946766 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -1.879 tors. eta vs tors. theta energy: -0.216 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -41.049479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.049479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.049479 (E_RNA) where: Base-Base interactions energy: -11.817 where: short stacking energy: -8.496 Base-Backbone interact. energy: -0.019 local terms energy: -29.213108 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -4.524 flat angles P-C4'-P energy: -5.316 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -41.053468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.053468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.053468 (E_RNA) where: Base-Base interactions energy: -8.883 where: short stacking energy: -7.675 Base-Backbone interact. energy: -0.095 local terms energy: -32.076036 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: 0.023 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -56.746842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.746842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.746842 (E_RNA) where: Base-Base interactions energy: -16.864 where: short stacking energy: -15.563 Base-Backbone interact. energy: -0.069 local terms energy: -39.814235 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -6.757 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -52.993786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.993786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.993786 (E_RNA) where: Base-Base interactions energy: -16.063 where: short stacking energy: -12.877 Base-Backbone interact. energy: -0.098 local terms energy: -36.833159 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -3.232 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: 251 Temperature: 1.000000 Total energy: -48.571921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.571921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.571921 (E_RNA) where: Base-Base interactions energy: -10.300 where: short stacking energy: -10.300 Base-Backbone interact. energy: -0.043 local terms energy: -38.229146 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -49.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.201563 (E_RNA) where: Base-Base interactions energy: -11.564 where: short stacking energy: -11.564 Base-Backbone interact. energy: -0.001 local terms energy: -37.636411 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -3.691 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -45.105043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.105043 (E_RNA) where: Base-Base interactions energy: -16.092 where: short stacking energy: -12.487 Base-Backbone interact. energy: -0.074 local terms energy: -28.938931 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -4.421 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -46.856286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.856286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.856286 (E_RNA) where: Base-Base interactions energy: -12.402 where: short stacking energy: -12.402 Base-Backbone interact. energy: -0.013 local terms energy: -34.441079 where: bonds (distance) C4'-P energy: -4.538 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -3.941 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -49.659822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.659822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.659822 (E_RNA) where: Base-Base interactions energy: -19.820 where: short stacking energy: -13.911 Base-Backbone interact. energy: -0.193 local terms energy: -29.646681 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -7.464 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -0.413 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -39.477977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.477977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.477977 (E_RNA) where: Base-Base interactions energy: -7.596 where: short stacking energy: -7.596 Base-Backbone interact. energy: -0.022 local terms energy: -31.859587 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -5.848 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -35.822614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.822614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.822614 (E_RNA) where: Base-Base interactions energy: -5.539 where: short stacking energy: -5.539 Base-Backbone interact. energy: -0.129 local terms energy: -30.155221 where: bonds (distance) C4'-P energy: -5.963 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -35.455647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.455647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.455647 (E_RNA) where: Base-Base interactions energy: -8.790 where: short stacking energy: -8.790 Base-Backbone interact. energy: -1.017 local terms energy: -25.649023 where: bonds (distance) C4'-P energy: -3.297 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -3.079 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -57.829292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.829292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.829292 (E_RNA) where: Base-Base interactions energy: -16.793 where: short stacking energy: -16.793 Base-Backbone interact. energy: -0.044 local terms energy: -40.992524 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -5.902 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -54.514574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.514574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.514574 (E_RNA) where: Base-Base interactions energy: -12.472 where: short stacking energy: -12.472 Base-Backbone interact. energy: -0.001 local terms energy: -42.041671 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -43.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.959196 (E_RNA) where: Base-Base interactions energy: -10.639 where: short stacking energy: -6.045 Base-Backbone interact. energy: -0.658 local terms energy: -32.662790 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -47.061760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.061760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.061760 (E_RNA) where: Base-Base interactions energy: -8.717 where: short stacking energy: -6.777 Base-Backbone interact. energy: -0.029 local terms energy: -38.315959 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -47.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.234725 (E_RNA) where: Base-Base interactions energy: -17.882 where: short stacking energy: -13.677 Base-Backbone interact. energy: -0.183 local terms energy: -29.170255 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -0.658 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -46.837745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.837745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.837745 (E_RNA) where: Base-Base interactions energy: -13.225 where: short stacking energy: -13.225 Base-Backbone interact. energy: -0.047 local terms energy: -33.565969 where: bonds (distance) C4'-P energy: -6.969 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -6.613 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: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -41.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.427246 (E_RNA) where: Base-Base interactions energy: -9.084 where: short stacking energy: -9.084 Base-Backbone interact. energy: -0.111 local terms energy: -32.232217 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -43.094833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.094833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.094833 (E_RNA) where: Base-Base interactions energy: -13.971 where: short stacking energy: -9.092 Base-Backbone interact. energy: -0.121 local terms energy: -29.003068 where: bonds (distance) C4'-P energy: -6.314 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -45.191870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.191870 (E_RNA) where: Base-Base interactions energy: -11.783 where: short stacking energy: -9.581 Base-Backbone interact. energy: -0.006 local terms energy: -33.402768 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: 2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -38.056143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.056143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.056143 (E_RNA) where: Base-Base interactions energy: -9.288 where: short stacking energy: -5.044 Base-Backbone interact. energy: -0.103 local terms energy: -28.665352 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -1.492 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -55.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.218813 (E_RNA) where: Base-Base interactions energy: -17.524 where: short stacking energy: -17.524 Base-Backbone interact. energy: -0.000 local terms energy: -37.694746 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -48.716558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.716558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.716558 (E_RNA) where: Base-Base interactions energy: -13.412 where: short stacking energy: -11.848 Base-Backbone interact. energy: -0.011 local terms energy: -35.293481 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -48.730955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.730955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.730955 (E_RNA) where: Base-Base interactions energy: -16.694 where: short stacking energy: -12.089 Base-Backbone interact. energy: -0.117 local terms energy: -31.919987 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.674 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -48.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.859905 (E_RNA) where: Base-Base interactions energy: -14.843 where: short stacking energy: -13.624 Base-Backbone interact. energy: -0.002 local terms energy: -34.015177 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -2.047 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -52.993901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.993901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.993901 (E_RNA) where: Base-Base interactions energy: -18.898 where: short stacking energy: -15.319 Base-Backbone interact. energy: -0.076 local terms energy: -34.020288 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -6.265 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -43.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.999896 (E_RNA) where: Base-Base interactions energy: -8.932 where: short stacking energy: -6.191 Base-Backbone interact. energy: -0.092 local terms energy: -34.976496 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -37.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.457845 (E_RNA) where: Base-Base interactions energy: -4.269 where: short stacking energy: -4.269 Base-Backbone interact. energy: -0.004 local terms energy: -33.184780 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -3.569 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -1.175 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: 253 Temperature: 1.250000 Total energy: -46.935999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.935999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.935999 (E_RNA) where: Base-Base interactions energy: -7.226 where: short stacking energy: -4.926 Base-Backbone interact. energy: -0.519 local terms energy: -39.190282 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -38.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.853426 (E_RNA) where: Base-Base interactions energy: -8.173 where: short stacking energy: -8.173 Base-Backbone interact. energy: -0.034 local terms energy: -30.646143 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -39.964268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.964268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.964268 (E_RNA) where: Base-Base interactions energy: -11.109 where: short stacking energy: -8.756 Base-Backbone interact. energy: -0.070 local terms energy: -28.785107 where: bonds (distance) C4'-P energy: -7.458 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -52.664636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.664636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.664636 (E_RNA) where: Base-Base interactions energy: -18.459 where: short stacking energy: -15.536 Base-Backbone interact. energy: -0.043 local terms energy: -34.162567 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -51.629254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.629254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.629254 (E_RNA) where: Base-Base interactions energy: -13.344 where: short stacking energy: -13.344 Base-Backbone interact. energy: -0.184 local terms energy: -38.101787 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -2.597 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -47.434441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.434441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.434441 (E_RNA) where: Base-Base interactions energy: -11.094 where: short stacking energy: -9.068 Base-Backbone interact. energy: -0.738 local terms energy: -35.602247 where: bonds (distance) C4'-P energy: -5.772 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -54.823725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.823725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.823725 (E_RNA) where: Base-Base interactions energy: -13.871 where: short stacking energy: -12.769 Base-Backbone interact. energy: -0.127 local terms energy: -40.825622 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -47.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.833159 (E_RNA) where: Base-Base interactions energy: -15.644 where: short stacking energy: -15.644 Base-Backbone interact. energy: 0.732 local terms energy: -32.920683 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -3.615 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -45.894830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.894830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.894830 (E_RNA) where: Base-Base interactions energy: -12.062 where: short stacking energy: -7.810 Base-Backbone interact. energy: -0.162 local terms energy: -33.671644 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -0.830 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -43.484831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.484831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.484831 (E_RNA) where: Base-Base interactions energy: -13.109 where: short stacking energy: -8.579 Base-Backbone interact. energy: -0.008 local terms energy: -30.367322 where: bonds (distance) C4'-P energy: -5.578 bonds (distance) P-C4' energy: -6.647 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -7.745 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -40.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.863667 (E_RNA) where: Base-Base interactions energy: -15.520 where: short stacking energy: -11.388 Base-Backbone interact. energy: -0.095 local terms energy: -25.248575 where: bonds (distance) C4'-P energy: -6.939 bonds (distance) P-C4' energy: -5.035 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: 0.222 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -38.438435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.438435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.438435 (E_RNA) where: Base-Base interactions energy: -7.685 where: short stacking energy: -3.807 Base-Backbone interact. energy: -0.116 local terms energy: -30.637719 where: bonds (distance) C4'-P energy: -5.557 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -43.572800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.572800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.572800 (E_RNA) where: Base-Base interactions energy: -9.703 where: short stacking energy: -8.844 Base-Backbone interact. energy: -0.463 local terms energy: -33.406348 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -54.343389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.343389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.343389 (E_RNA) where: Base-Base interactions energy: -16.875 where: short stacking energy: -15.225 Base-Backbone interact. energy: -0.024 local terms energy: -37.444660 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -8.448 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -50.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.668575 (E_RNA) where: Base-Base interactions energy: -18.466 where: short stacking energy: -13.858 Base-Backbone interact. energy: -0.059 local terms energy: -32.143442 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -9.068 flat angles P-C4'-P energy: -6.151 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -49.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.072235 (E_RNA) where: Base-Base interactions energy: -14.542 where: short stacking energy: -12.672 Base-Backbone interact. energy: -0.154 local terms energy: -34.376651 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -47.509550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.509550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.509550 (E_RNA) where: Base-Base interactions energy: -12.173 where: short stacking energy: -12.473 Base-Backbone interact. energy: -0.180 local terms energy: -35.156314 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -42.450772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.450772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.450772 (E_RNA) where: Base-Base interactions energy: -9.405 where: short stacking energy: -4.531 Base-Backbone interact. energy: -0.116 local terms energy: -32.929507 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -43.345382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.345382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.345382 (E_RNA) where: Base-Base interactions energy: -16.253 where: short stacking energy: -9.841 Base-Backbone interact. energy: -0.082 local terms energy: -27.011010 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -48.095660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.095660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.095660 (E_RNA) where: Base-Base interactions energy: -15.177 where: short stacking energy: -12.357 Base-Backbone interact. energy: -0.002 local terms energy: -32.916723 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.201 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -4.895 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -38.332399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.332399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.332399 (E_RNA) where: Base-Base interactions energy: -6.291 where: short stacking energy: -6.291 Base-Backbone interact. energy: -0.215 local terms energy: -31.826113 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -5.243 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -39.279052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.279052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.279052 (E_RNA) where: Base-Base interactions energy: -14.120 where: short stacking energy: -11.749 Base-Backbone interact. energy: -0.102 local terms energy: -25.056655 where: bonds (distance) C4'-P energy: -3.623 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -38.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.830064 (E_RNA) where: Base-Base interactions energy: -8.988 where: short stacking energy: -8.988 Base-Backbone interact. energy: -0.033 local terms energy: -29.809062 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -9.023 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -57.703775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.703775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.703775 (E_RNA) where: Base-Base interactions energy: -16.092 where: short stacking energy: -16.092 Base-Backbone interact. energy: -0.097 local terms energy: -41.515035 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -52.738018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.738018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.738018 (E_RNA) where: Base-Base interactions energy: -20.093 where: short stacking energy: -9.531 Base-Backbone interact. energy: -0.227 local terms energy: -32.417644 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -54.605951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.605951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.605951 (E_RNA) where: Base-Base interactions energy: -15.285 where: short stacking energy: -15.285 Base-Backbone interact. energy: -0.001 local terms energy: -39.319367 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -45.136325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.136325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.136325 (E_RNA) where: Base-Base interactions energy: -12.705 where: short stacking energy: -12.373 Base-Backbone interact. energy: -0.068 local terms energy: -32.363261 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -43.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.878384 (E_RNA) where: Base-Base interactions energy: -13.768 where: short stacking energy: -11.466 Base-Backbone interact. energy: -0.016 local terms energy: -30.094292 where: bonds (distance) C4'-P energy: -3.665 bonds (distance) P-C4' energy: -8.641 flat angles C4'-P-C4' energy: -5.469 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -45.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.075512 (E_RNA) where: Base-Base interactions energy: -11.833 where: short stacking energy: -10.652 Base-Backbone interact. energy: -0.999 local terms energy: -32.243879 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -42.194074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.194074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.194074 (E_RNA) where: Base-Base interactions energy: -9.774 where: short stacking energy: -9.774 Base-Backbone interact. energy: -0.079 local terms energy: -32.341233 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -4.900 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -38.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.469913 (E_RNA) where: Base-Base interactions energy: -8.604 where: short stacking energy: -8.604 Base-Backbone interact. energy: -0.103 local terms energy: -29.763138 where: bonds (distance) C4'-P energy: -6.993 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -39.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.211688 (E_RNA) where: Base-Base interactions energy: -9.730 where: short stacking energy: -7.501 Base-Backbone interact. energy: -0.176 local terms energy: -29.306323 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -8.494 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -36.243883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.243883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.243883 (E_RNA) where: Base-Base interactions energy: -6.671 where: short stacking energy: -6.671 Base-Backbone interact. energy: 0.324 local terms energy: -29.896643 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -6.855 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -53.844239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.844239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.844239 (E_RNA) where: Base-Base interactions energy: -16.670 where: short stacking energy: -16.670 Base-Backbone interact. energy: -0.015 local terms energy: -37.159649 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -4.095 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -53.391586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.391586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.391586 (E_RNA) where: Base-Base interactions energy: -9.633 where: short stacking energy: -9.633 Base-Backbone interact. energy: -1.152 local terms energy: -42.606045 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -56.097913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.097913 (E_RNA) where: Base-Base interactions energy: -14.008 where: short stacking energy: -14.008 Base-Backbone interact. energy: -0.056 local terms energy: -42.034084 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -48.327289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.327289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.327289 (E_RNA) where: Base-Base interactions energy: -14.736 where: short stacking energy: -10.890 Base-Backbone interact. energy: -0.021 local terms energy: -33.569498 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.274 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -52.677813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.677813 (E_RNA) where: Base-Base interactions energy: -17.579 where: short stacking energy: -13.135 Base-Backbone interact. energy: -0.091 local terms energy: -35.008189 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -43.336786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.336786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.336786 (E_RNA) where: Base-Base interactions energy: -13.834 where: short stacking energy: -11.749 Base-Backbone interact. energy: -0.007 local terms energy: -29.495508 where: bonds (distance) C4'-P energy: -4.993 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -4.421 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -39.930597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.930597 (E_RNA) where: Base-Base interactions energy: -3.853 where: short stacking energy: -3.853 Base-Backbone interact. energy: -0.090 local terms energy: -35.987965 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -41.791200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.791200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.791200 (E_RNA) where: Base-Base interactions energy: -14.146 where: short stacking energy: -10.559 Base-Backbone interact. energy: -0.049 local terms energy: -27.596476 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: 0.733 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -39.346153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.346153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.346153 (E_RNA) where: Base-Base interactions energy: -6.103 where: short stacking energy: -6.981 Base-Backbone interact. energy: -0.085 local terms energy: -33.158269 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -39.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.146860 (E_RNA) where: Base-Base interactions energy: -12.346 where: short stacking energy: -9.349 Base-Backbone interact. energy: -0.115 local terms energy: -26.686152 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -4.515 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -52.953839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.953839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.953839 (E_RNA) where: Base-Base interactions energy: -24.633 where: short stacking energy: -11.872 Base-Backbone interact. energy: -0.054 local terms energy: -28.266966 where: bonds (distance) C4'-P energy: -4.825 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -52.299081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.299081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.299081 (E_RNA) where: Base-Base interactions energy: -11.343 where: short stacking energy: -8.232 Base-Backbone interact. energy: -0.090 local terms energy: -40.866097 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -47.692641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.692641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.692641 (E_RNA) where: Base-Base interactions energy: -13.717 where: short stacking energy: -9.254 Base-Backbone interact. energy: -0.047 local terms energy: -33.928653 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -2.478 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -41.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.236172 (E_RNA) where: Base-Base interactions energy: -10.364 where: short stacking energy: -10.364 Base-Backbone interact. energy: -0.096 local terms energy: -30.775441 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -48.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.012061 (E_RNA) where: Base-Base interactions energy: -13.547 where: short stacking energy: -11.787 Base-Backbone interact. energy: -0.063 local terms energy: -34.401572 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -4.921 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -43.150554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.150554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.150554 (E_RNA) where: Base-Base interactions energy: -14.374 where: short stacking energy: -12.886 Base-Backbone interact. energy: -0.005 local terms energy: -28.772347 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -5.222 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -43.952393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.952393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.952393 (E_RNA) where: Base-Base interactions energy: -12.729 where: short stacking energy: -12.729 Base-Backbone interact. energy: -0.005 local terms energy: -31.218910 where: bonds (distance) C4'-P energy: -5.648 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -39.636699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.636699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.636699 (E_RNA) where: Base-Base interactions energy: -7.139 where: short stacking energy: -7.139 Base-Backbone interact. energy: -0.106 local terms energy: -32.390868 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -6.537 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -40.383007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.383007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.383007 (E_RNA) where: Base-Base interactions energy: -9.972 where: short stacking energy: -9.972 Base-Backbone interact. energy: -0.119 local terms energy: -30.292270 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -35.712566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.712566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.712566 (E_RNA) where: Base-Base interactions energy: -12.567 where: short stacking energy: -9.155 Base-Backbone interact. energy: -0.035 local terms energy: -23.110054 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -5.412 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: 2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -48.369937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.369937 (E_RNA) where: Base-Base interactions energy: -13.715 where: short stacking energy: -6.200 Base-Backbone interact. energy: -0.256 local terms energy: -34.398633 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -6.157 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -49.631010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.631010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.631010 (E_RNA) where: Base-Base interactions energy: -15.585 where: short stacking energy: -15.585 Base-Backbone interact. energy: -0.055 local terms energy: -33.990999 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -8.065 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -52.137550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.137550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.137550 (E_RNA) where: Base-Base interactions energy: -14.841 where: short stacking energy: -8.700 Base-Backbone interact. energy: -0.169 local terms energy: -37.126595 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.157 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -52.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.336671 (E_RNA) where: Base-Base interactions energy: -14.647 where: short stacking energy: -14.647 Base-Backbone interact. energy: 0.026 local terms energy: -37.715347 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -44.639631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.639631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.639631 (E_RNA) where: Base-Base interactions energy: -11.303 where: short stacking energy: -11.303 Base-Backbone interact. energy: -0.098 local terms energy: -33.238482 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -47.300286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.300286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.300286 (E_RNA) where: Base-Base interactions energy: -15.405 where: short stacking energy: -14.642 Base-Backbone interact. energy: -0.309 local terms energy: -31.585752 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -41.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.766721 (E_RNA) where: Base-Base interactions energy: -10.537 where: short stacking energy: -10.537 Base-Backbone interact. energy: -0.094 local terms energy: -31.136075 where: bonds (distance) C4'-P energy: -5.367 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -4.059 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -44.648660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.648660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.648660 (E_RNA) where: Base-Base interactions energy: -9.797 where: short stacking energy: -7.822 Base-Backbone interact. energy: -0.090 local terms energy: -34.761166 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -37.535018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.535018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.535018 (E_RNA) where: Base-Base interactions energy: -7.868 where: short stacking energy: -4.866 Base-Backbone interact. energy: -0.404 local terms energy: -29.262981 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -37.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.663694 (E_RNA) where: Base-Base interactions energy: -5.100 where: short stacking energy: -0.303 Base-Backbone interact. energy: -0.293 local terms energy: -32.270702 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -5.023 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: 1.454 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -52.497292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.497292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.497292 (E_RNA) where: Base-Base interactions energy: -18.199 where: short stacking energy: -12.989 Base-Backbone interact. energy: -0.001 local terms energy: -34.297762 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -47.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.786303 (E_RNA) where: Base-Base interactions energy: -18.583 where: short stacking energy: -12.991 Base-Backbone interact. energy: -0.503 local terms energy: -28.700621 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -51.320928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.320928 (E_RNA) where: Base-Base interactions energy: -17.594 where: short stacking energy: -17.594 Base-Backbone interact. energy: -0.081 local terms energy: -33.645376 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -5.884 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -53.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.916005 (E_RNA) where: Base-Base interactions energy: -17.011 where: short stacking energy: -14.173 Base-Backbone interact. energy: -0.172 local terms energy: -36.733717 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -56.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.322197 (E_RNA) where: Base-Base interactions energy: -14.883 where: short stacking energy: -14.883 Base-Backbone interact. energy: -0.000 local terms energy: -41.438980 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -46.954427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.954427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.954427 (E_RNA) where: Base-Base interactions energy: -19.544 where: short stacking energy: -13.856 Base-Backbone interact. energy: -0.496 local terms energy: -26.914520 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -1.121 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -43.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.313942 (E_RNA) where: Base-Base interactions energy: -9.988 where: short stacking energy: -9.988 Base-Backbone interact. energy: -0.006 local terms energy: -33.319979 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -7.448 flat angles C4'-P-C4' energy: -5.444 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -42.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.372614 (E_RNA) where: Base-Base interactions energy: -12.410 where: short stacking energy: -12.410 Base-Backbone interact. energy: -0.046 local terms energy: -29.917413 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -36.843387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.843387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.843387 (E_RNA) where: Base-Base interactions energy: -7.486 where: short stacking energy: -7.486 Base-Backbone interact. energy: -0.056 local terms energy: -29.301109 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -41.419497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.419497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.419497 (E_RNA) where: Base-Base interactions energy: -11.115 where: short stacking energy: -11.115 Base-Backbone interact. energy: -0.150 local terms energy: -30.154116 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: 1.889 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -52.988515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.988515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.988515 (E_RNA) where: Base-Base interactions energy: -16.343 where: short stacking energy: -15.010 Base-Backbone interact. energy: -0.025 local terms energy: -36.620791 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -52.797216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.797216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.797216 (E_RNA) where: Base-Base interactions energy: -20.898 where: short stacking energy: -18.218 Base-Backbone interact. energy: -0.184 local terms energy: -31.715925 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -1.343 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -49.662911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.662911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.662911 (E_RNA) where: Base-Base interactions energy: -12.929 where: short stacking energy: -8.036 Base-Backbone interact. energy: -0.121 local terms energy: -36.612809 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -53.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.201284 (E_RNA) where: Base-Base interactions energy: -22.026 where: short stacking energy: -16.668 Base-Backbone interact. energy: -0.459 local terms energy: -30.716808 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -48.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.856733 (E_RNA) where: Base-Base interactions energy: -12.809 where: short stacking energy: -5.063 Base-Backbone interact. energy: 0.071 local terms energy: -36.117798 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -44.216811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.216811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.216811 (E_RNA) where: Base-Base interactions energy: -13.909 where: short stacking energy: -9.744 Base-Backbone interact. energy: -0.138 local terms energy: -30.169667 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -3.938 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -39.410639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.410639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.410639 (E_RNA) where: Base-Base interactions energy: -8.995 where: short stacking energy: -8.995 Base-Backbone interact. energy: -0.179 local terms energy: -30.236896 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -36.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.431260 (E_RNA) where: Base-Base interactions energy: -5.415 where: short stacking energy: -4.290 Base-Backbone interact. energy: -0.154 local terms energy: -30.862649 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -45.885201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.885201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.885201 (E_RNA) where: Base-Base interactions energy: -9.395 where: short stacking energy: -9.540 Base-Backbone interact. energy: -0.014 local terms energy: -36.475956 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -37.822383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.822383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.822383 (E_RNA) where: Base-Base interactions energy: -2.552 where: short stacking energy: -2.447 Base-Backbone interact. energy: -0.097 local terms energy: -35.174082 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -56.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.287784 (E_RNA) where: Base-Base interactions energy: -16.396 where: short stacking energy: -16.396 Base-Backbone interact. energy: -0.017 local terms energy: -39.874264 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -47.458797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.458797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.458797 (E_RNA) where: Base-Base interactions energy: -12.699 where: short stacking energy: -12.699 Base-Backbone interact. energy: 0.558 local terms energy: -35.318067 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -50.752113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.752113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.752113 (E_RNA) where: Base-Base interactions energy: -15.906 where: short stacking energy: -13.793 Base-Backbone interact. energy: -0.101 local terms energy: -34.745008 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -4.341 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -51.243562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.243562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.243562 (E_RNA) where: Base-Base interactions energy: -16.043 where: short stacking energy: -13.929 Base-Backbone interact. energy: -0.086 local terms energy: -35.114845 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -43.846676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.846676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.846676 (E_RNA) where: Base-Base interactions energy: -10.483 where: short stacking energy: -10.483 Base-Backbone interact. energy: -0.023 local terms energy: -33.340926 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -45.540885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.540885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.540885 (E_RNA) where: Base-Base interactions energy: -12.288 where: short stacking energy: -12.288 Base-Backbone interact. energy: -0.086 local terms energy: -33.166747 where: bonds (distance) C4'-P energy: -5.432 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -44.977715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.977715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.977715 (E_RNA) where: Base-Base interactions energy: -10.863 where: short stacking energy: -10.863 Base-Backbone interact. energy: -0.104 local terms energy: -34.010664 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -35.963094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.963094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.963094 (E_RNA) where: Base-Base interactions energy: -9.756 where: short stacking energy: -8.021 Base-Backbone interact. energy: -0.125 local terms energy: -26.082960 where: bonds (distance) C4'-P energy: -6.389 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: 2.977 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -39.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.306701 (E_RNA) where: Base-Base interactions energy: -12.777 where: short stacking energy: -7.441 Base-Backbone interact. energy: 0.134 local terms energy: -26.664279 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: 1.503 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -42.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.172025 (E_RNA) where: Base-Base interactions energy: -9.083 where: short stacking energy: -9.083 Base-Backbone interact. energy: -0.003 local terms energy: -33.085823 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -6.198 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -56.857591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.857591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.857591 (E_RNA) where: Base-Base interactions energy: -18.322 where: short stacking energy: -11.657 Base-Backbone interact. energy: -0.414 local terms energy: -38.121189 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -56.813283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.813283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.813283 (E_RNA) where: Base-Base interactions energy: -19.824 where: short stacking energy: -15.889 Base-Backbone interact. energy: -0.062 local terms energy: -36.927465 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -6.401 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -48.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.598060 (E_RNA) where: Base-Base interactions energy: -16.607 where: short stacking energy: -14.253 Base-Backbone interact. energy: -0.002 local terms energy: -31.988409 where: bonds (distance) C4'-P energy: -7.805 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -3.583 tors. eta vs tors. theta energy: -3.871 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -45.755991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.755991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.755991 (E_RNA) where: Base-Base interactions energy: -8.505 where: short stacking energy: -6.952 Base-Backbone interact. energy: -0.058 local terms energy: -37.192795 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -48.904037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.904037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.904037 (E_RNA) where: Base-Base interactions energy: -12.633 where: short stacking energy: -12.557 Base-Backbone interact. energy: -0.002 local terms energy: -36.269243 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -44.096422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.096422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.096422 (E_RNA) where: Base-Base interactions energy: -13.631 where: short stacking energy: -9.730 Base-Backbone interact. energy: -0.225 local terms energy: -30.240790 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -37.150816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.150816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.150816 (E_RNA) where: Base-Base interactions energy: -5.490 where: short stacking energy: -5.490 Base-Backbone interact. energy: -0.305 local terms energy: -31.355574 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -41.683158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.683158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.683158 (E_RNA) where: Base-Base interactions energy: -11.317 where: short stacking energy: -7.507 Base-Backbone interact. energy: -0.974 local terms energy: -29.391923 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -4.679 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -40.182319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.182319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.182319 (E_RNA) where: Base-Base interactions energy: -11.036 where: short stacking energy: -8.632 Base-Backbone interact. energy: 0.808 local terms energy: -29.954532 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -37.209722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.209722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.209722 (E_RNA) where: Base-Base interactions energy: -13.149 where: short stacking energy: -13.205 Base-Backbone interact. energy: -0.054 local terms energy: -24.007170 where: bonds (distance) C4'-P energy: -5.720 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: 2.425 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -58.745174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.745174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.745174 (E_RNA) where: Base-Base interactions energy: -21.036 where: short stacking energy: -16.148 Base-Backbone interact. energy: -0.153 local terms energy: -37.556237 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -52.414626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.414626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.414626 (E_RNA) where: Base-Base interactions energy: -21.879 where: short stacking energy: -9.597 Base-Backbone interact. energy: -1.007 local terms energy: -29.528562 where: bonds (distance) C4'-P energy: -5.196 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -50.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.155706 (E_RNA) where: Base-Base interactions energy: -15.838 where: short stacking energy: -15.838 Base-Backbone interact. energy: -0.136 local terms energy: -34.182236 where: bonds (distance) C4'-P energy: -6.351 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.418 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -3.878 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -50.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.185079 (E_RNA) where: Base-Base interactions energy: -14.113 where: short stacking energy: -14.113 Base-Backbone interact. energy: -0.003 local terms energy: -36.068671 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -5.145 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -45.848337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.848337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.848337 (E_RNA) where: Base-Base interactions energy: -10.677 where: short stacking energy: -10.677 Base-Backbone interact. energy: -0.567 local terms energy: -34.604082 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -44.786488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.786488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.786488 (E_RNA) where: Base-Base interactions energy: -12.126 where: short stacking energy: -10.055 Base-Backbone interact. energy: -0.001 local terms energy: -32.659256 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: 2.227 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -43.428776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.428776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.428776 (E_RNA) where: Base-Base interactions energy: -7.428 where: short stacking energy: -7.250 Base-Backbone interact. energy: -0.074 local terms energy: -35.926404 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -1.553 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -41.645698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.645698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.645698 (E_RNA) where: Base-Base interactions energy: -8.955 where: short stacking energy: -8.955 Base-Backbone interact. energy: -0.081 local terms energy: -32.609516 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -41.070113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.070113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.070113 (E_RNA) where: Base-Base interactions energy: -7.435 where: short stacking energy: -7.835 Base-Backbone interact. energy: -0.113 local terms energy: -33.522062 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -38.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.257541 (E_RNA) where: Base-Base interactions energy: -11.792 where: short stacking energy: -10.625 Base-Backbone interact. energy: -0.165 local terms energy: -26.301156 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -53.837854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.837854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.837854 (E_RNA) where: Base-Base interactions energy: -16.220 where: short stacking energy: -13.776 Base-Backbone interact. energy: -0.073 local terms energy: -37.544415 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -52.155405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.155405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.155405 (E_RNA) where: Base-Base interactions energy: -14.151 where: short stacking energy: -13.867 Base-Backbone interact. energy: -0.042 local terms energy: -37.961535 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -9.023 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -4.178 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -49.148160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.148160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.148160 (E_RNA) where: Base-Base interactions energy: -16.630 where: short stacking energy: -16.630 Base-Backbone interact. energy: -0.127 local terms energy: -32.392061 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -9.051 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -44.396566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.396566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.396566 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.080 local terms energy: -33.373701 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -45.889036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.889036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.889036 (E_RNA) where: Base-Base interactions energy: -9.504 where: short stacking energy: -9.093 Base-Backbone interact. energy: -0.011 local terms energy: -36.373660 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -44.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.858820 (E_RNA) where: Base-Base interactions energy: -8.717 where: short stacking energy: -7.061 Base-Backbone interact. energy: -0.114 local terms energy: -36.027574 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -0.063 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: 265 Temperature: 1.200000 Total energy: -50.253156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.253156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.253156 (E_RNA) where: Base-Base interactions energy: -14.069 where: short stacking energy: -14.579 Base-Backbone interact. energy: -0.001 local terms energy: -36.182948 where: bonds (distance) C4'-P energy: -6.191 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -46.781177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.781177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.781177 (E_RNA) where: Base-Base interactions energy: -15.686 where: short stacking energy: -14.120 Base-Backbone interact. energy: -0.197 local terms energy: -30.897700 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -4.295 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -40.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.303296 (E_RNA) where: Base-Base interactions energy: -8.075 where: short stacking energy: -8.075 Base-Backbone interact. energy: -0.052 local terms energy: -32.176060 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -8.732 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -5.161 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -38.417834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.417834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.417834 (E_RNA) where: Base-Base interactions energy: -8.658 where: short stacking energy: -8.958 Base-Backbone interact. energy: -0.164 local terms energy: -29.596184 where: bonds (distance) C4'-P energy: -7.421 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -5.167 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -49.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.689612 (E_RNA) where: Base-Base interactions energy: -13.256 where: short stacking energy: -12.362 Base-Backbone interact. energy: -0.107 local terms energy: -36.326941 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -55.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.986402 (E_RNA) where: Base-Base interactions energy: -23.267 where: short stacking energy: -15.011 Base-Backbone interact. energy: -1.126 local terms energy: -31.593380 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -50.911673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.911673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.911673 (E_RNA) where: Base-Base interactions energy: -17.944 where: short stacking energy: -17.944 Base-Backbone interact. energy: -0.105 local terms energy: -32.861758 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -9.187 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -2.189 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -44.269368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.269368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.269368 (E_RNA) where: Base-Base interactions energy: -11.297 where: short stacking energy: -11.297 Base-Backbone interact. energy: -1.071 local terms energy: -31.901097 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -45.664004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.664004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.664004 (E_RNA) where: Base-Base interactions energy: -11.637 where: short stacking energy: -11.737 Base-Backbone interact. energy: -0.071 local terms energy: -33.956237 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -45.826089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.826089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.826089 (E_RNA) where: Base-Base interactions energy: -8.814 where: short stacking energy: -8.814 Base-Backbone interact. energy: -0.001 local terms energy: -37.011644 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -47.614390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.614390 (E_RNA) where: Base-Base interactions energy: -16.188 where: short stacking energy: -16.188 Base-Backbone interact. energy: -0.008 local terms energy: -31.418464 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -5.492 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -42.531574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.531574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.531574 (E_RNA) where: Base-Base interactions energy: -10.993 where: short stacking energy: -10.993 Base-Backbone interact. energy: -0.104 local terms energy: -31.434716 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -1.130 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -41.600925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.600925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.600925 (E_RNA) where: Base-Base interactions energy: -5.610 where: short stacking energy: -6.113 Base-Backbone interact. energy: -0.004 local terms energy: -35.987421 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -1.101 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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -37.939441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.939441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.939441 (E_RNA) where: Base-Base interactions energy: -8.505 where: short stacking energy: -7.001 Base-Backbone interact. energy: -0.036 local terms energy: -29.398180 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -56.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.618166 (E_RNA) where: Base-Base interactions energy: -17.473 where: short stacking energy: -16.578 Base-Backbone interact. energy: -0.742 local terms energy: -38.402397 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -56.906913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.906913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.906913 (E_RNA) where: Base-Base interactions energy: -20.948 where: short stacking energy: -13.588 Base-Backbone interact. energy: -0.886 local terms energy: -35.072753 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -6.897 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -51.871739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.871739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.871739 (E_RNA) where: Base-Base interactions energy: -10.811 where: short stacking energy: -10.811 Base-Backbone interact. energy: -0.000 local terms energy: -41.060483 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -42.845336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.845336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.845336 (E_RNA) where: Base-Base interactions energy: -11.816 where: short stacking energy: -6.355 Base-Backbone interact. energy: -0.482 local terms energy: -30.547307 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -42.812068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.812068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.812068 (E_RNA) where: Base-Base interactions energy: -14.313 where: short stacking energy: -9.257 Base-Backbone interact. energy: -1.133 local terms energy: -27.366077 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -48.537338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.537338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.537338 (E_RNA) where: Base-Base interactions energy: -15.438 where: short stacking energy: -15.438 Base-Backbone interact. energy: -0.154 local terms energy: -32.945486 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -45.939044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.939044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.939044 (E_RNA) where: Base-Base interactions energy: -12.818 where: short stacking energy: -11.876 Base-Backbone interact. energy: -0.012 local terms energy: -33.108768 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -43.227746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.227746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.227746 (E_RNA) where: Base-Base interactions energy: -9.091 where: short stacking energy: -9.091 Base-Backbone interact. energy: -0.018 local terms energy: -34.118371 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -40.148479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.148479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.148479 (E_RNA) where: Base-Base interactions energy: -9.349 where: short stacking energy: -9.349 Base-Backbone interact. energy: -0.065 local terms energy: -30.734164 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -1.602 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -36.035330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.035330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.035330 (E_RNA) where: Base-Base interactions energy: -9.683 where: short stacking energy: -6.386 Base-Backbone interact. energy: -0.258 local terms energy: -26.094746 where: bonds (distance) C4'-P energy: -4.341 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -54.183176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.183176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.183176 (E_RNA) where: Base-Base interactions energy: -16.400 where: short stacking energy: -15.535 Base-Backbone interact. energy: -0.097 local terms energy: -37.686305 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -48.768021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.768021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.768021 (E_RNA) where: Base-Base interactions energy: -16.683 where: short stacking energy: -16.683 Base-Backbone interact. energy: -0.029 local terms energy: -32.055739 where: bonds (distance) C4'-P energy: -6.236 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -47.198610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.198610 (E_RNA) where: Base-Base interactions energy: -11.521 where: short stacking energy: -11.521 Base-Backbone interact. energy: 0.029 local terms energy: -35.706470 where: bonds (distance) C4'-P energy: -7.326 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -53.918197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.918197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.918197 (E_RNA) where: Base-Base interactions energy: -15.863 where: short stacking energy: -14.703 Base-Backbone interact. energy: -0.040 local terms energy: -38.014704 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -5.104 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -45.676182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.676182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.676182 (E_RNA) where: Base-Base interactions energy: -9.031 where: short stacking energy: -7.863 Base-Backbone interact. energy: -0.299 local terms energy: -36.346002 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -46.176076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.176076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.176076 (E_RNA) where: Base-Base interactions energy: -14.383 where: short stacking energy: -9.591 Base-Backbone interact. energy: -0.985 local terms energy: -30.807978 where: bonds (distance) C4'-P energy: -4.320 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -39.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.819530 (E_RNA) where: Base-Base interactions energy: -8.471 where: short stacking energy: -7.095 Base-Backbone interact. energy: -0.038 local terms energy: -31.310644 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -39.339885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.339885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.339885 (E_RNA) where: Base-Base interactions energy: -9.469 where: short stacking energy: -7.492 Base-Backbone interact. energy: -0.226 local terms energy: -29.644358 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -6.685 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -41.118002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.118002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.118002 (E_RNA) where: Base-Base interactions energy: -9.709 where: short stacking energy: -8.058 Base-Backbone interact. energy: -0.056 local terms energy: -31.353214 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: 2.833 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -38.464683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.464683 (E_RNA) where: Base-Base interactions energy: -8.214 where: short stacking energy: -8.214 Base-Backbone interact. energy: 0.137 local terms energy: -30.387781 where: bonds (distance) C4'-P energy: -7.081 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -6.121 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -56.633440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.633440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.633440 (E_RNA) where: Base-Base interactions energy: -15.036 where: short stacking energy: -13.738 Base-Backbone interact. energy: -0.005 local terms energy: -41.592910 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -4.026 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -52.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.187157 (E_RNA) where: Base-Base interactions energy: -12.904 where: short stacking energy: -12.904 Base-Backbone interact. energy: -0.006 local terms energy: -39.277227 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -47.910677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.910677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.910677 (E_RNA) where: Base-Base interactions energy: -12.337 where: short stacking energy: -12.337 Base-Backbone interact. energy: -0.002 local terms energy: -35.571479 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -55.363287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.363287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.363287 (E_RNA) where: Base-Base interactions energy: -18.655 where: short stacking energy: -14.284 Base-Backbone interact. energy: -0.017 local terms energy: -36.691073 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -40.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.830255 (E_RNA) where: Base-Base interactions energy: -14.538 where: short stacking energy: -14.538 Base-Backbone interact. energy: -0.006 local terms energy: -26.286171 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -2.760 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -38.455528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.455528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.455528 (E_RNA) where: Base-Base interactions energy: -11.299 where: short stacking energy: -11.599 Base-Backbone interact. energy: -0.184 local terms energy: -26.972978 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -3.078 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -46.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.749604 (E_RNA) where: Base-Base interactions energy: -12.911 where: short stacking energy: -8.677 Base-Backbone interact. energy: -0.012 local terms energy: -33.827207 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -42.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.107031 (E_RNA) where: Base-Base interactions energy: -11.606 where: short stacking energy: -11.606 Base-Backbone interact. energy: -0.965 local terms energy: -29.535657 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -7.024 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: 0.438 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -45.337682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.337682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.337682 (E_RNA) where: Base-Base interactions energy: -10.191 where: short stacking energy: -9.748 Base-Backbone interact. energy: -0.013 local terms energy: -35.133651 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -39.176540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.176540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.176540 (E_RNA) where: Base-Base interactions energy: -10.721 where: short stacking energy: -10.274 Base-Backbone interact. energy: -0.110 local terms energy: -28.345525 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -54.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.911844 (E_RNA) where: Base-Base interactions energy: -15.071 where: short stacking energy: -11.881 Base-Backbone interact. energy: -0.001 local terms energy: -39.839161 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -50.849897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.849897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.849897 (E_RNA) where: Base-Base interactions energy: -13.200 where: short stacking energy: -13.200 Base-Backbone interact. energy: -0.000 local terms energy: -37.650217 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -45.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.352350 (E_RNA) where: Base-Base interactions energy: -10.616 where: short stacking energy: -10.616 Base-Backbone interact. energy: -0.168 local terms energy: -34.567859 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -48.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.891352 (E_RNA) where: Base-Base interactions energy: -15.358 where: short stacking energy: -15.358 Base-Backbone interact. energy: 0.196 local terms energy: -33.729503 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -9.011 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -4.028 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -48.926256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.926256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.926256 (E_RNA) where: Base-Base interactions energy: -18.151 where: short stacking energy: -7.633 Base-Backbone interact. energy: -0.100 local terms energy: -30.675238 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -6.789 flat angles C4'-P-C4' energy: -6.969 flat angles P-C4'-P energy: -5.015 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -42.552985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.552985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.552985 (E_RNA) where: Base-Base interactions energy: -11.680 where: short stacking energy: -11.680 Base-Backbone interact. energy: -1.169 local terms energy: -29.703731 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -5.653 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -43.511192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.511192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.511192 (E_RNA) where: Base-Base interactions energy: -6.304 where: short stacking energy: -6.304 Base-Backbone interact. energy: -0.003 local terms energy: -37.203989 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -40.502390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.502390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.502390 (E_RNA) where: Base-Base interactions energy: -11.187 where: short stacking energy: -11.187 Base-Backbone interact. energy: -0.013 local terms energy: -29.302487 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -41.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.375639 (E_RNA) where: Base-Base interactions energy: -9.416 where: short stacking energy: -9.416 Base-Backbone interact. energy: 0.663 local terms energy: -32.622777 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -37.319066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.319066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.319066 (E_RNA) where: Base-Base interactions energy: -12.938 where: short stacking energy: -11.183 Base-Backbone interact. energy: -0.544 local terms energy: -23.837140 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -45.354809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.354809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.354809 (E_RNA) where: Base-Base interactions energy: -10.074 where: short stacking energy: -10.074 Base-Backbone interact. energy: -0.100 local terms energy: -35.181798 where: bonds (distance) C4'-P energy: -4.311 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -53.180480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.180480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.180480 (E_RNA) where: Base-Base interactions energy: -16.894 where: short stacking energy: -12.791 Base-Backbone interact. energy: -0.001 local terms energy: -36.286088 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -52.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.173435 (E_RNA) where: Base-Base interactions energy: -14.322 where: short stacking energy: -14.322 Base-Backbone interact. energy: -0.002 local terms energy: -37.850169 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -8.095 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -49.051056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.051056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.051056 (E_RNA) where: Base-Base interactions energy: -10.658 where: short stacking energy: -10.658 Base-Backbone interact. energy: -0.164 local terms energy: -38.229033 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -45.762598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.762598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.762598 (E_RNA) where: Base-Base interactions energy: -9.898 where: short stacking energy: -6.213 Base-Backbone interact. energy: -0.045 local terms energy: -35.819115 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -42.063007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.063007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.063007 (E_RNA) where: Base-Base interactions energy: -11.191 where: short stacking energy: -11.191 Base-Backbone interact. energy: -0.217 local terms energy: -30.655263 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -43.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.774836 (E_RNA) where: Base-Base interactions energy: -17.680 where: short stacking energy: -14.607 Base-Backbone interact. energy: 0.864 local terms energy: -26.959290 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -5.497 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -38.508517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.508517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.508517 (E_RNA) where: Base-Base interactions energy: -11.806 where: short stacking energy: -11.806 Base-Backbone interact. energy: -0.139 local terms energy: -26.563856 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -5.157 flat angles C4'-P-C4' energy: -5.387 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -37.189252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.189252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.189252 (E_RNA) where: Base-Base interactions energy: -4.383 where: short stacking energy: -4.383 Base-Backbone interact. energy: -0.129 local terms energy: -32.677467 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -39.115635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.115635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.115635 (E_RNA) where: Base-Base interactions energy: -10.838 where: short stacking energy: -10.838 Base-Backbone interact. energy: -0.103 local terms energy: -28.174641 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -4.414 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -52.284918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.284918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.284918 (E_RNA) where: Base-Base interactions energy: -13.739 where: short stacking energy: -9.279 Base-Backbone interact. energy: -0.186 local terms energy: -38.360012 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -50.588011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.588011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.588011 (E_RNA) where: Base-Base interactions energy: -11.840 where: short stacking energy: -11.754 Base-Backbone interact. energy: -0.151 local terms energy: -38.597260 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -5.446 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -47.497885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.497885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.497885 (E_RNA) where: Base-Base interactions energy: -14.736 where: short stacking energy: -14.736 Base-Backbone interact. energy: -0.023 local terms energy: -32.739501 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -1.046 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -42.320006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.320006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.320006 (E_RNA) where: Base-Base interactions energy: -5.792 where: short stacking energy: -5.792 Base-Backbone interact. energy: -0.172 local terms energy: -36.355062 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -5.229 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -47.832925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.832925 (E_RNA) where: Base-Base interactions energy: -7.932 where: short stacking energy: -7.932 Base-Backbone interact. energy: -0.002 local terms energy: -39.898265 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -40.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.483174 (E_RNA) where: Base-Base interactions energy: -12.602 where: short stacking energy: -7.949 Base-Backbone interact. energy: -0.848 local terms energy: -27.034025 where: bonds (distance) C4'-P energy: -3.735 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -6.073 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -45.747209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.747209 (E_RNA) where: Base-Base interactions energy: -10.611 where: short stacking energy: -6.826 Base-Backbone interact. energy: -0.000 local terms energy: -35.135553 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -44.819362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.819362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.819362 (E_RNA) where: Base-Base interactions energy: -11.904 where: short stacking energy: -7.105 Base-Backbone interact. energy: -0.105 local terms energy: -32.810664 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -5.900 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -37.102489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.102489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.102489 (E_RNA) where: Base-Base interactions energy: -15.652 where: short stacking energy: -8.347 Base-Backbone interact. energy: -0.172 local terms energy: -21.277630 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -5.341 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -38.467571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.467571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.467571 (E_RNA) where: Base-Base interactions energy: -8.633 where: short stacking energy: -6.817 Base-Backbone interact. energy: -0.083 local terms energy: -29.751835 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -7.662 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: 1.875 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -55.742837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.742837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.742837 (E_RNA) where: Base-Base interactions energy: -14.696 where: short stacking energy: -14.696 Base-Backbone interact. energy: -0.318 local terms energy: -40.729728 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -3.641 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -53.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.543822 (E_RNA) where: Base-Base interactions energy: -12.176 where: short stacking energy: -12.176 Base-Backbone interact. energy: -0.092 local terms energy: -41.275249 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -51.479976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.479976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.479976 (E_RNA) where: Base-Base interactions energy: -14.056 where: short stacking energy: -12.117 Base-Backbone interact. energy: -0.400 local terms energy: -37.023273 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -46.636948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.636948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.636948 (E_RNA) where: Base-Base interactions energy: -14.157 where: short stacking energy: -14.157 Base-Backbone interact. energy: -0.069 local terms energy: -32.411327 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -48.298639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.298639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.298639 (E_RNA) where: Base-Base interactions energy: -14.846 where: short stacking energy: -14.846 Base-Backbone interact. energy: 0.429 local terms energy: -33.881919 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -44.013725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.013725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.013725 (E_RNA) where: Base-Base interactions energy: -8.516 where: short stacking energy: -8.516 Base-Backbone interact. energy: -0.154 local terms energy: -35.343893 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -1.678 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -41.617854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.617854 (E_RNA) where: Base-Base interactions energy: -9.782 where: short stacking energy: -9.782 Base-Backbone interact. energy: -0.812 local terms energy: -31.024232 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -43.197139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.197139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.197139 (E_RNA) where: Base-Base interactions energy: -10.415 where: short stacking energy: -11.114 Base-Backbone interact. energy: 0.222 local terms energy: -33.004056 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -37.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.015769 (E_RNA) where: Base-Base interactions energy: -7.795 where: short stacking energy: -7.795 Base-Backbone interact. energy: -0.066 local terms energy: -29.154493 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -42.688824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.688824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.688824 (E_RNA) where: Base-Base interactions energy: -9.620 where: short stacking energy: -7.183 Base-Backbone interact. energy: -0.009 local terms energy: -33.059065 where: bonds (distance) C4'-P energy: -7.147 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -54.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.057970 (E_RNA) where: Base-Base interactions energy: -18.217 where: short stacking energy: -16.026 Base-Backbone interact. energy: -0.044 local terms energy: -35.797417 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -54.368160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.368160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.368160 (E_RNA) where: Base-Base interactions energy: -15.243 where: short stacking energy: -12.968 Base-Backbone interact. energy: -0.106 local terms energy: -39.018964 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -46.702874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.702874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.702874 (E_RNA) where: Base-Base interactions energy: -12.357 where: short stacking energy: -11.646 Base-Backbone interact. energy: -0.110 local terms energy: -34.236179 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -4.576 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -51.468447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.468447 (E_RNA) where: Base-Base interactions energy: -17.623 where: short stacking energy: -16.620 Base-Backbone interact. energy: -0.006 local terms energy: -33.839131 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -45.471035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.471035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.471035 (E_RNA) where: Base-Base interactions energy: -10.144 where: short stacking energy: -9.383 Base-Backbone interact. energy: -1.022 local terms energy: -34.305513 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 1.702 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -43.424811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.424811 (E_RNA) where: Base-Base interactions energy: -9.731 where: short stacking energy: -9.731 Base-Backbone interact. energy: -0.254 local terms energy: -33.440235 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -6.144 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -40.908470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.908470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.908470 (E_RNA) where: Base-Base interactions energy: -8.344 where: short stacking energy: -8.344 Base-Backbone interact. energy: -0.053 local terms energy: -32.511920 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -38.930279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.930279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.930279 (E_RNA) where: Base-Base interactions energy: -7.546 where: short stacking energy: -7.546 Base-Backbone interact. energy: -0.279 local terms energy: -31.105117 where: bonds (distance) C4'-P energy: -6.990 bonds (distance) P-C4' energy: -7.195 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -38.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.533889 (E_RNA) where: Base-Base interactions energy: -9.222 where: short stacking energy: -9.967 Base-Backbone interact. energy: -0.882 local terms energy: -28.429825 where: bonds (distance) C4'-P energy: -6.608 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -6.537 flat angles P-C4'-P energy: -6.967 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -36.127749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.127749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.127749 (E_RNA) where: Base-Base interactions energy: -4.491 where: short stacking energy: -4.491 Base-Backbone interact. energy: -0.649 local terms energy: -30.987042 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -2.154 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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -47.762609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.762609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.762609 (E_RNA) where: Base-Base interactions energy: -11.253 where: short stacking energy: -6.406 Base-Backbone interact. energy: -0.465 local terms energy: -36.044515 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -45.944207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.944207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.944207 (E_RNA) where: Base-Base interactions energy: -9.416 where: short stacking energy: -9.416 Base-Backbone interact. energy: -0.012 local terms energy: -36.516141 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.298 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -8.083 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -53.731722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.731722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.731722 (E_RNA) where: Base-Base interactions energy: -14.364 where: short stacking energy: -14.364 Base-Backbone interact. energy: -0.020 local terms energy: -39.347916 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -2.471 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -49.347829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.347829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.347829 (E_RNA) where: Base-Base interactions energy: -14.562 where: short stacking energy: -14.562 Base-Backbone interact. energy: -0.951 local terms energy: -33.835509 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -43.787464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.787464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.787464 (E_RNA) where: Base-Base interactions energy: -14.640 where: short stacking energy: -12.722 Base-Backbone interact. energy: -0.006 local terms energy: -29.141859 where: bonds (distance) C4'-P energy: -4.946 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -50.763364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.763364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.763364 (E_RNA) where: Base-Base interactions energy: -16.658 where: short stacking energy: -12.030 Base-Backbone interact. energy: -0.002 local terms energy: -34.103365 where: bonds (distance) C4'-P energy: -5.276 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -7.193 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -44.416166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.416166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.416166 (E_RNA) where: Base-Base interactions energy: -11.841 where: short stacking energy: -5.774 Base-Backbone interact. energy: -0.559 local terms energy: -32.015463 where: bonds (distance) C4'-P energy: -6.766 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -7.069 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -43.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.194447 (E_RNA) where: Base-Base interactions energy: -12.713 where: short stacking energy: -10.927 Base-Backbone interact. energy: -0.018 local terms energy: -30.462825 where: bonds (distance) C4'-P energy: -7.743 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: 0.083 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -41.646092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.646092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.646092 (E_RNA) where: Base-Base interactions energy: -3.610 where: short stacking energy: -3.610 Base-Backbone interact. energy: -0.005 local terms energy: -38.030977 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -40.250532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.250532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.250532 (E_RNA) where: Base-Base interactions energy: -5.724 where: short stacking energy: -3.745 Base-Backbone interact. energy: -0.103 local terms energy: -34.423462 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: 3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -52.933440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.933440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.933440 (E_RNA) where: Base-Base interactions energy: -15.104 where: short stacking energy: -15.104 Base-Backbone interact. energy: -0.110 local terms energy: -37.719983 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -0.968 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: 276 Temperature: 0.950000 Total energy: -53.744864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.744864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.744864 (E_RNA) where: Base-Base interactions energy: -17.127 where: short stacking energy: -14.211 Base-Backbone interact. energy: -1.189 local terms energy: -35.428810 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -46.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.558131 (E_RNA) where: Base-Base interactions energy: -15.282 where: short stacking energy: -12.558 Base-Backbone interact. energy: 0.500 local terms energy: -31.776906 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -44.292274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.292274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.292274 (E_RNA) where: Base-Base interactions energy: -10.640 where: short stacking energy: -10.640 Base-Backbone interact. energy: -0.018 local terms energy: -33.633747 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -43.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.840312 (E_RNA) where: Base-Base interactions energy: -6.822 where: short stacking energy: -6.822 Base-Backbone interact. energy: -0.000 local terms energy: -37.017932 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -44.692655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.692655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.692655 (E_RNA) where: Base-Base interactions energy: -10.037 where: short stacking energy: -10.037 Base-Backbone interact. energy: -0.001 local terms energy: -34.654889 where: bonds (distance) C4'-P energy: -7.270 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -39.710121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.710121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.710121 (E_RNA) where: Base-Base interactions energy: -5.541 where: short stacking energy: -4.338 Base-Backbone interact. energy: -0.109 local terms energy: -34.059452 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -40.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.378411 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.006 local terms energy: -33.257429 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -7.546 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -41.443358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.443358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.443358 (E_RNA) where: Base-Base interactions energy: -8.561 where: short stacking energy: -7.461 Base-Backbone interact. energy: -0.159 local terms energy: -32.723592 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -35.918227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.918227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.918227 (E_RNA) where: Base-Base interactions energy: -7.355 where: short stacking energy: -6.526 Base-Backbone interact. energy: -0.176 local terms energy: -28.386469 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -59.380429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.380429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.380429 (E_RNA) where: Base-Base interactions energy: -16.936 where: short stacking energy: -16.936 Base-Backbone interact. energy: -0.036 local terms energy: -42.408434 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -48.325187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.325187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.325187 (E_RNA) where: Base-Base interactions energy: -13.980 where: short stacking energy: -13.980 Base-Backbone interact. energy: -0.027 local terms energy: -34.317825 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: 0.065 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -55.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.128243 (E_RNA) where: Base-Base interactions energy: -20.391 where: short stacking energy: -7.053 Base-Backbone interact. energy: -0.588 local terms energy: -34.148950 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -52.438791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.438791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.438791 (E_RNA) where: Base-Base interactions energy: -16.609 where: short stacking energy: -13.945 Base-Backbone interact. energy: 1.433 local terms energy: -37.263123 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -50.165925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.165925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.165925 (E_RNA) where: Base-Base interactions energy: -18.001 where: short stacking energy: -18.001 Base-Backbone interact. energy: -0.012 local terms energy: -32.152922 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -44.195715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.195715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.195715 (E_RNA) where: Base-Base interactions energy: -14.736 where: short stacking energy: -11.953 Base-Backbone interact. energy: -0.033 local terms energy: -29.426620 where: bonds (distance) C4'-P energy: -4.761 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -44.142812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.142812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.142812 (E_RNA) where: Base-Base interactions energy: -9.377 where: short stacking energy: -9.377 Base-Backbone interact. energy: -0.123 local terms energy: -34.643067 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -43.180296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.180296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.180296 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -4.608 Base-Backbone interact. energy: -0.096 local terms energy: -34.281915 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -37.776804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.776804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.776804 (E_RNA) where: Base-Base interactions energy: -8.709 where: short stacking energy: -7.797 Base-Backbone interact. energy: -0.134 local terms energy: -28.933735 where: bonds (distance) C4'-P energy: -5.764 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -36.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.763894 (E_RNA) where: Base-Base interactions energy: -8.887 where: short stacking energy: -6.491 Base-Backbone interact. energy: -0.103 local terms energy: -27.774095 where: bonds (distance) C4'-P energy: -3.980 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -59.175951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.175951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.175951 (E_RNA) where: Base-Base interactions energy: -14.846 where: short stacking energy: -14.846 Base-Backbone interact. energy: -0.001 local terms energy: -44.328624 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -8.591 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -54.058641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.058641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.058641 (E_RNA) where: Base-Base interactions energy: -22.082 where: short stacking energy: -13.493 Base-Backbone interact. energy: -0.008 local terms energy: -31.968705 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 1.059 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -47.978035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.978035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.978035 (E_RNA) where: Base-Base interactions energy: -8.856 where: short stacking energy: -9.103 Base-Backbone interact. energy: -0.008 local terms energy: -39.114367 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -4.733 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: 278 Temperature: 1.050000 Total energy: -49.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.466963 (E_RNA) where: Base-Base interactions energy: -14.385 where: short stacking energy: -12.438 Base-Backbone interact. energy: -0.025 local terms energy: -35.056770 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -5.513 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -47.130758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.130758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.130758 (E_RNA) where: Base-Base interactions energy: -12.740 where: short stacking energy: -12.740 Base-Backbone interact. energy: -0.414 local terms energy: -33.977628 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -41.746594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.746594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.746594 (E_RNA) where: Base-Base interactions energy: -5.976 where: short stacking energy: -5.976 Base-Backbone interact. energy: -0.034 local terms energy: -35.736462 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -43.278133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.278133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.278133 (E_RNA) where: Base-Base interactions energy: -10.729 where: short stacking energy: -4.267 Base-Backbone interact. energy: 0.510 local terms energy: -33.059937 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -1.326 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -38.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.020038 (E_RNA) where: Base-Base interactions energy: -6.183 where: short stacking energy: -6.183 Base-Backbone interact. energy: -0.022 local terms energy: -31.815596 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -7.283 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -6.669 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -42.085410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.085410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.085410 (E_RNA) where: Base-Base interactions energy: -11.075 where: short stacking energy: -10.160 Base-Backbone interact. energy: -0.019 local terms energy: -30.991802 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -6.866 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -41.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.442550 (E_RNA) where: Base-Base interactions energy: -5.504 where: short stacking energy: -5.504 Base-Backbone interact. energy: -0.900 local terms energy: -35.038339 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -53.269267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.269267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.269267 (E_RNA) where: Base-Base interactions energy: -15.264 where: short stacking energy: -11.150 Base-Backbone interact. energy: -0.078 local terms energy: -37.926935 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -51.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.396249 (E_RNA) where: Base-Base interactions energy: -13.328 where: short stacking energy: -13.328 Base-Backbone interact. energy: -0.030 local terms energy: -38.037646 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -6.321 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -53.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.475080 (E_RNA) where: Base-Base interactions energy: -15.401 where: short stacking energy: -15.401 Base-Backbone interact. energy: -0.027 local terms energy: -38.047045 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -41.538476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.538476 (E_RNA) where: Base-Base interactions energy: -10.084 where: short stacking energy: -9.219 Base-Backbone interact. energy: -0.124 local terms energy: -31.330987 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: 0.481 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -41.786865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.786865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.786865 (E_RNA) where: Base-Base interactions energy: -13.136 where: short stacking energy: -13.136 Base-Backbone interact. energy: -0.033 local terms energy: -28.617496 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -5.233 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -49.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.123044 (E_RNA) where: Base-Base interactions energy: -16.764 where: short stacking energy: -13.460 Base-Backbone interact. energy: -0.767 local terms energy: -31.591899 where: bonds (distance) C4'-P energy: -7.883 bonds (distance) P-C4' energy: -7.387 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -38.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.992052 (E_RNA) where: Base-Base interactions energy: -8.930 where: short stacking energy: -7.072 Base-Backbone interact. energy: -0.315 local terms energy: -29.746841 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: 3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -44.092776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.092776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.092776 (E_RNA) where: Base-Base interactions energy: -8.287 where: short stacking energy: -8.287 Base-Backbone interact. energy: -0.000 local terms energy: -35.805772 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -3.426 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -41.680054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.680054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.680054 (E_RNA) where: Base-Base interactions energy: -4.848 where: short stacking energy: -4.848 Base-Backbone interact. energy: -0.004 local terms energy: -36.828058 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -39.764969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.764969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.764969 (E_RNA) where: Base-Base interactions energy: -8.761 where: short stacking energy: -8.343 Base-Backbone interact. energy: -0.206 local terms energy: -30.798374 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -1.667 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -56.427078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.427078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.427078 (E_RNA) where: Base-Base interactions energy: -14.826 where: short stacking energy: -10.557 Base-Backbone interact. energy: -0.831 local terms energy: -40.770225 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -49.097181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.097181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.097181 (E_RNA) where: Base-Base interactions energy: -13.895 where: short stacking energy: -7.755 Base-Backbone interact. energy: -0.124 local terms energy: -35.078074 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -2.422 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -49.494051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.494051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.494051 (E_RNA) where: Base-Base interactions energy: -14.547 where: short stacking energy: -14.547 Base-Backbone interact. energy: -0.001 local terms energy: -34.946527 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -43.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.967348 (E_RNA) where: Base-Base interactions energy: -9.722 where: short stacking energy: -9.722 Base-Backbone interact. energy: -0.014 local terms energy: -34.231364 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -4.748 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -43.458206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.458206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.458206 (E_RNA) where: Base-Base interactions energy: -13.114 where: short stacking energy: -12.124 Base-Backbone interact. energy: -0.058 local terms energy: -30.285905 where: bonds (distance) C4'-P energy: -8.568 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -2.391 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -40.427413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.427413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.427413 (E_RNA) where: Base-Base interactions energy: -11.309 where: short stacking energy: -9.819 Base-Backbone interact. energy: 0.272 local terms energy: -29.390180 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -3.940 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -1.909 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -40.704752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.704752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.704752 (E_RNA) where: Base-Base interactions energy: -4.508 where: short stacking energy: -4.544 Base-Backbone interact. energy: -0.004 local terms energy: -36.192491 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -41.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.311189 (E_RNA) where: Base-Base interactions energy: -9.021 where: short stacking energy: -4.681 Base-Backbone interact. energy: -0.135 local terms energy: -32.155243 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -45.466005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.466005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.466005 (E_RNA) where: Base-Base interactions energy: -6.119 where: short stacking energy: -5.432 Base-Backbone interact. energy: -0.002 local terms energy: -39.345172 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -40.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.272249 (E_RNA) where: Base-Base interactions energy: -10.337 where: short stacking energy: -7.818 Base-Backbone interact. energy: -0.277 local terms energy: -29.658588 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: 1.083 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: 281 Temperature: 0.900000 Total energy: -58.325847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.325847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.325847 (E_RNA) where: Base-Base interactions energy: -14.776 where: short stacking energy: -14.776 Base-Backbone interact. energy: -0.097 local terms energy: -43.452675 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -8.202 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -56.465758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.465758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.465758 (E_RNA) where: Base-Base interactions energy: -15.864 where: short stacking energy: -15.864 Base-Backbone interact. energy: -0.000 local terms energy: -40.601872 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -53.739809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.739809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.739809 (E_RNA) where: Base-Base interactions energy: -12.381 where: short stacking energy: -12.381 Base-Backbone interact. energy: -0.007 local terms energy: -41.351900 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -45.791689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.791689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.791689 (E_RNA) where: Base-Base interactions energy: -9.246 where: short stacking energy: -4.685 Base-Backbone interact. energy: 1.380 local terms energy: -37.925292 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -49.201744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.201744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.201744 (E_RNA) where: Base-Base interactions energy: -14.353 where: short stacking energy: -11.129 Base-Backbone interact. energy: -0.896 local terms energy: -33.952545 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -40.537382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.537382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.537382 (E_RNA) where: Base-Base interactions energy: -9.904 where: short stacking energy: -5.930 Base-Backbone interact. energy: 1.798 local terms energy: -32.430893 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -45.988415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.988415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.988415 (E_RNA) where: Base-Base interactions energy: -16.347 where: short stacking energy: -16.127 Base-Backbone interact. energy: -0.069 local terms energy: -29.572402 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -40.249731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.249731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.249731 (E_RNA) where: Base-Base interactions energy: -9.077 where: short stacking energy: -6.484 Base-Backbone interact. energy: -0.085 local terms energy: -31.087826 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -3.932 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -37.289126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.289126 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.048 local terms energy: -32.062186 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -6.443 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -39.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.982107 (E_RNA) where: Base-Base interactions energy: -11.667 where: short stacking energy: -9.733 Base-Backbone interact. energy: -0.000 local terms energy: -28.315468 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -6.216 flat angles C4'-P-C4' energy: -5.843 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -1.914 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -50.791989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.791989 (E_RNA) where: Base-Base interactions energy: -11.372 where: short stacking energy: -11.372 Base-Backbone interact. energy: -1.000 local terms energy: -38.419675 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -2.242 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -52.030042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.030042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.030042 (E_RNA) where: Base-Base interactions energy: -11.428 where: short stacking energy: -8.449 Base-Backbone interact. energy: -2.674 local terms energy: -37.928530 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -49.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.302078 (E_RNA) where: Base-Base interactions energy: -14.039 where: short stacking energy: -14.039 Base-Backbone interact. energy: -0.328 local terms energy: -34.935304 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -4.781 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -43.913257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.913257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.913257 (E_RNA) where: Base-Base interactions energy: -9.430 where: short stacking energy: -9.430 Base-Backbone interact. energy: -0.965 local terms energy: -33.517961 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.776 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -48.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.346892 (E_RNA) where: Base-Base interactions energy: -11.849 where: short stacking energy: -10.118 Base-Backbone interact. energy: -0.002 local terms energy: -36.495705 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -43.154021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.154021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.154021 (E_RNA) where: Base-Base interactions energy: -17.468 where: short stacking energy: -12.358 Base-Backbone interact. energy: -0.065 local terms energy: -25.621232 where: bonds (distance) C4'-P energy: -6.787 bonds (distance) P-C4' energy: -5.269 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -48.657743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.657743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.657743 (E_RNA) where: Base-Base interactions energy: -14.848 where: short stacking energy: -12.467 Base-Backbone interact. energy: -0.094 local terms energy: -33.716344 where: bonds (distance) C4'-P energy: -8.243 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -42.780710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.780710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.780710 (E_RNA) where: Base-Base interactions energy: -11.541 where: short stacking energy: -11.541 Base-Backbone interact. energy: -0.025 local terms energy: -31.214389 where: bonds (distance) C4'-P energy: -3.946 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -37.572451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.572451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.572451 (E_RNA) where: Base-Base interactions energy: -7.432 where: short stacking energy: -7.432 Base-Backbone interact. energy: -0.072 local terms energy: -30.068197 where: bonds (distance) C4'-P energy: -7.519 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -37.972977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.972977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.972977 (E_RNA) where: Base-Base interactions energy: -7.371 where: short stacking energy: -7.371 Base-Backbone interact. energy: -0.013 local terms energy: -30.588777 where: bonds (distance) C4'-P energy: -4.750 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -49.807201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.807201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.807201 (E_RNA) where: Base-Base interactions energy: -12.093 where: short stacking energy: -12.093 Base-Backbone interact. energy: 0.034 local terms energy: -37.748681 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -3.244 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -54.570257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.570257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.570257 (E_RNA) where: Base-Base interactions energy: -15.302 where: short stacking energy: -15.302 Base-Backbone interact. energy: -0.010 local terms energy: -39.258223 where: bonds (distance) C4'-P energy: -8.298 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -5.503 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -46.315724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.315724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.315724 (E_RNA) where: Base-Base interactions energy: -9.227 where: short stacking energy: -7.665 Base-Backbone interact. energy: -0.056 local terms energy: -37.032496 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -6.438 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -45.562319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.562319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.562319 (E_RNA) where: Base-Base interactions energy: -10.846 where: short stacking energy: -5.719 Base-Backbone interact. energy: -0.065 local terms energy: -34.651610 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -1.177 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -45.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.327823 (E_RNA) where: Base-Base interactions energy: -7.744 where: short stacking energy: -7.744 Base-Backbone interact. energy: -0.048 local terms energy: -37.536360 where: bonds (distance) C4'-P energy: -6.059 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -47.248512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.248512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.248512 (E_RNA) where: Base-Base interactions energy: -14.228 where: short stacking energy: -12.915 Base-Backbone interact. energy: 0.396 local terms energy: -33.416282 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -44.286823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.286823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.286823 (E_RNA) where: Base-Base interactions energy: -8.383 where: short stacking energy: -8.383 Base-Backbone interact. energy: -0.202 local terms energy: -35.700981 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -41.016161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.016161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.016161 (E_RNA) where: Base-Base interactions energy: -13.710 where: short stacking energy: -13.710 Base-Backbone interact. energy: -0.095 local terms energy: -27.210399 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -6.287 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -40.603910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.603910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.603910 (E_RNA) where: Base-Base interactions energy: -12.322 where: short stacking energy: -12.134 Base-Backbone interact. energy: -0.625 local terms energy: -27.656977 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -4.198 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -37.760449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.760449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.760449 (E_RNA) where: Base-Base interactions energy: -5.336 where: short stacking energy: -4.102 Base-Backbone interact. energy: -0.037 local terms energy: -32.387007 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -54.754087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.754087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.754087 (E_RNA) where: Base-Base interactions energy: -17.848 where: short stacking energy: -12.345 Base-Backbone interact. energy: -0.059 local terms energy: -36.847573 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -55.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.137795 (E_RNA) where: Base-Base interactions energy: -21.735 where: short stacking energy: -16.535 Base-Backbone interact. energy: -0.141 local terms energy: -33.261165 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -2.236 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -47.052942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.052942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.052942 (E_RNA) where: Base-Base interactions energy: -8.766 where: short stacking energy: -8.766 Base-Backbone interact. energy: -0.000 local terms energy: -38.287028 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -44.388711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.388711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.388711 (E_RNA) where: Base-Base interactions energy: -11.834 where: short stacking energy: -11.834 Base-Backbone interact. energy: -0.218 local terms energy: -32.336052 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -2.067 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -48.564905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.564905 (E_RNA) where: Base-Base interactions energy: -11.960 where: short stacking energy: -11.960 Base-Backbone interact. energy: -0.000 local terms energy: -36.605176 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -41.866498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.866498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.866498 (E_RNA) where: Base-Base interactions energy: -7.665 where: short stacking energy: -7.665 Base-Backbone interact. energy: -0.056 local terms energy: -34.145363 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -40.863763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.863763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.863763 (E_RNA) where: Base-Base interactions energy: -7.207 where: short stacking energy: -7.207 Base-Backbone interact. energy: 1.315 local terms energy: -34.971018 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -5.082 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -39.140031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.140031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.140031 (E_RNA) where: Base-Base interactions energy: -8.286 where: short stacking energy: -6.189 Base-Backbone interact. energy: -0.071 local terms energy: -30.782454 where: bonds (distance) C4'-P energy: -4.957 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -37.770083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.770083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.770083 (E_RNA) where: Base-Base interactions energy: -8.402 where: short stacking energy: -6.211 Base-Backbone interact. energy: -0.014 local terms energy: -29.353819 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -5.840 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -44.052571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.052571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.052571 (E_RNA) where: Base-Base interactions energy: -8.604 where: short stacking energy: -8.604 Base-Backbone interact. energy: -0.001 local terms energy: -35.448200 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -7.958 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -54.554728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.554728 (E_RNA) where: Base-Base interactions energy: -16.961 where: short stacking energy: -16.961 Base-Backbone interact. energy: -0.000 local terms energy: -37.594113 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.065 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -51.979917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.979917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.979917 (E_RNA) where: Base-Base interactions energy: -15.552 where: short stacking energy: -14.714 Base-Backbone interact. energy: -0.197 local terms energy: -36.230673 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -44.117659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.117659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.117659 (E_RNA) where: Base-Base interactions energy: -9.331 where: short stacking energy: -8.815 Base-Backbone interact. energy: -0.345 local terms energy: -34.441403 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.176 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -48.102565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.102565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.102565 (E_RNA) where: Base-Base interactions energy: -10.817 where: short stacking energy: -12.566 Base-Backbone interact. energy: -0.111 local terms energy: -37.175034 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -46.277605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.277605 (E_RNA) where: Base-Base interactions energy: -9.410 where: short stacking energy: -9.410 Base-Backbone interact. energy: -0.361 local terms energy: -36.506819 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -5.102 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -45.175226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.175226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.175226 (E_RNA) where: Base-Base interactions energy: -20.018 where: short stacking energy: -12.651 Base-Backbone interact. energy: -0.342 local terms energy: -24.815195 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -6.644 flat angles C4'-P-C4' energy: -4.221 flat angles P-C4'-P energy: -6.914 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -43.286585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.286585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.286585 (E_RNA) where: Base-Base interactions energy: -10.902 where: short stacking energy: -6.479 Base-Backbone interact. energy: -0.063 local terms energy: -32.321712 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -43.235193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.235193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.235193 (E_RNA) where: Base-Base interactions energy: -9.678 where: short stacking energy: -9.678 Base-Backbone interact. energy: -0.207 local terms energy: -33.350032 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -47.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.078243 (E_RNA) where: Base-Base interactions energy: -12.689 where: short stacking energy: -12.186 Base-Backbone interact. energy: -0.003 local terms energy: -34.386002 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -7.933 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -44.086013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.086013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.086013 (E_RNA) where: Base-Base interactions energy: -9.694 where: short stacking energy: -9.694 Base-Backbone interact. energy: -0.001 local terms energy: -34.390413 where: bonds (distance) C4'-P energy: -4.134 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -53.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.874771 (E_RNA) where: Base-Base interactions energy: -20.326 where: short stacking energy: -16.843 Base-Backbone interact. energy: -0.108 local terms energy: -33.440940 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -1.852 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -51.330767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.330767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.330767 (E_RNA) where: Base-Base interactions energy: -14.198 where: short stacking energy: -10.724 Base-Backbone interact. energy: -0.141 local terms energy: -36.992449 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -6.113 flat angles P-C4'-P energy: -8.249 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: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -44.248630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.248630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.248630 (E_RNA) where: Base-Base interactions energy: -11.798 where: short stacking energy: -11.798 Base-Backbone interact. energy: -0.022 local terms energy: -32.428658 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -46.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.696386 (E_RNA) where: Base-Base interactions energy: -11.483 where: short stacking energy: -11.526 Base-Backbone interact. energy: -0.092 local terms energy: -35.121904 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -47.921570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.921570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.921570 (E_RNA) where: Base-Base interactions energy: -13.862 where: short stacking energy: -11.525 Base-Backbone interact. energy: -0.000 local terms energy: -34.058869 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -43.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.397126 (E_RNA) where: Base-Base interactions energy: -11.269 where: short stacking energy: -11.269 Base-Backbone interact. energy: -0.100 local terms energy: -32.028429 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -5.462 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -1.128 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -47.226597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.226597 (E_RNA) where: Base-Base interactions energy: -14.852 where: short stacking energy: -14.852 Base-Backbone interact. energy: 0.008 local terms energy: -32.382965 where: bonds (distance) C4'-P energy: -6.924 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -37.771781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.771781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.771781 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 Base-Backbone interact. energy: -0.189 local terms energy: -30.113501 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -45.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.531121 (E_RNA) where: Base-Base interactions energy: -11.610 where: short stacking energy: -11.610 Base-Backbone interact. energy: -0.012 local terms energy: -33.908859 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -2.254 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -36.736468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.736468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.736468 (E_RNA) where: Base-Base interactions energy: -7.587 where: short stacking energy: -7.587 Base-Backbone interact. energy: -0.087 local terms energy: -29.062843 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -8.268 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -54.591183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.591183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.591183 (E_RNA) where: Base-Base interactions energy: -19.779 where: short stacking energy: -15.165 Base-Backbone interact. energy: -0.085 local terms energy: -34.727556 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -58.634521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.634521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.634521 (E_RNA) where: Base-Base interactions energy: -15.581 where: short stacking energy: -11.906 Base-Backbone interact. energy: -0.001 local terms energy: -43.052877 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -53.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.409969 (E_RNA) where: Base-Base interactions energy: -13.713 where: short stacking energy: -11.693 Base-Backbone interact. energy: -0.002 local terms energy: -39.695366 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -50.971644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.971644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.971644 (E_RNA) where: Base-Base interactions energy: -15.783 where: short stacking energy: -15.783 Base-Backbone interact. energy: -0.123 local terms energy: -35.065552 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -9.194 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -42.143390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.143390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.143390 (E_RNA) where: Base-Base interactions energy: -12.114 where: short stacking energy: -12.023 Base-Backbone interact. energy: -0.192 local terms energy: -29.837510 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -40.824337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.824337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.824337 (E_RNA) where: Base-Base interactions energy: -6.313 where: short stacking energy: -6.766 Base-Backbone interact. energy: -0.349 local terms energy: -34.162309 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -40.596714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.596714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.596714 (E_RNA) where: Base-Base interactions energy: -11.087 where: short stacking energy: -10.073 Base-Backbone interact. energy: -0.152 local terms energy: -29.358004 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -5.318 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -43.648139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.648139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.648139 (E_RNA) where: Base-Base interactions energy: -13.862 where: short stacking energy: -13.862 Base-Backbone interact. energy: -0.097 local terms energy: -29.689236 where: bonds (distance) C4'-P energy: -7.023 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -35.605742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.605742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.605742 (E_RNA) where: Base-Base interactions energy: -7.248 where: short stacking energy: -5.556 Base-Backbone interact. energy: -0.161 local terms energy: -28.196745 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -6.421 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -44.242676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.242676 (E_RNA) where: Base-Base interactions energy: -12.648 where: short stacking energy: -9.971 Base-Backbone interact. energy: -0.266 local terms energy: -31.327939 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -53.906949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.906949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.906949 (E_RNA) where: Base-Base interactions energy: -13.662 where: short stacking energy: -14.129 Base-Backbone interact. energy: -0.001 local terms energy: -40.243381 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -53.368947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.368947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.368947 (E_RNA) where: Base-Base interactions energy: -18.966 where: short stacking energy: -10.540 Base-Backbone interact. energy: -0.049 local terms energy: -34.353738 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -52.684869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.684869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.684869 (E_RNA) where: Base-Base interactions energy: -13.727 where: short stacking energy: -13.852 Base-Backbone interact. energy: 0.200 local terms energy: -39.157627 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -42.153331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.153331 (E_RNA) where: Base-Base interactions energy: -5.932 where: short stacking energy: -5.932 Base-Backbone interact. energy: -0.023 local terms energy: -36.198101 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -47.957588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.957588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.957588 (E_RNA) where: Base-Base interactions energy: -15.322 where: short stacking energy: -15.322 Base-Backbone interact. energy: -0.005 local terms energy: -32.631398 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -4.862 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -41.452646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.452646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.452646 (E_RNA) where: Base-Base interactions energy: -7.134 where: short stacking energy: -7.134 Base-Backbone interact. energy: -0.807 local terms energy: -33.511819 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -0.879 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -50.078460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.078460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.078460 (E_RNA) where: Base-Base interactions energy: -12.094 where: short stacking energy: -12.094 Base-Backbone interact. energy: -0.110 local terms energy: -37.874944 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -41.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.810167 (E_RNA) where: Base-Base interactions energy: -4.215 where: short stacking energy: -4.215 Base-Backbone interact. energy: -0.301 local terms energy: -37.294265 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -40.662708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.662708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.662708 (E_RNA) where: Base-Base interactions energy: -6.957 where: short stacking energy: -6.957 Base-Backbone interact. energy: -0.003 local terms energy: -33.702477 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -44.330241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.330241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.330241 (E_RNA) where: Base-Base interactions energy: -10.451 where: short stacking energy: -7.757 Base-Backbone interact. energy: -0.024 local terms energy: -33.854619 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -1.100 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -53.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.698118 (E_RNA) where: Base-Base interactions energy: -16.340 where: short stacking energy: -14.740 Base-Backbone interact. energy: -0.100 local terms energy: -37.257919 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -5.799 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -49.917145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.917145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.917145 (E_RNA) where: Base-Base interactions energy: -11.170 where: short stacking energy: -11.170 Base-Backbone interact. energy: -0.144 local terms energy: -38.603421 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -1.294 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -55.658620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.658620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.658620 (E_RNA) where: Base-Base interactions energy: -15.917 where: short stacking energy: -15.462 Base-Backbone interact. energy: -0.026 local terms energy: -39.716138 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -50.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.586185 (E_RNA) where: Base-Base interactions energy: -16.471 where: short stacking energy: -16.471 Base-Backbone interact. energy: -0.005 local terms energy: -34.110777 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -2.683 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -48.760221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.760221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.760221 (E_RNA) where: Base-Base interactions energy: -14.260 where: short stacking energy: -10.887 Base-Backbone interact. energy: -0.936 local terms energy: -33.564236 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -42.625100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.625100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.625100 (E_RNA) where: Base-Base interactions energy: -13.717 where: short stacking energy: -9.473 Base-Backbone interact. energy: -0.106 local terms energy: -28.801906 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -3.970 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -40.218228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.218228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.218228 (E_RNA) where: Base-Base interactions energy: -11.353 where: short stacking energy: -9.013 Base-Backbone interact. energy: -0.261 local terms energy: -28.604243 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -43.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.510208 (E_RNA) where: Base-Base interactions energy: -11.625 where: short stacking energy: -11.625 Base-Backbone interact. energy: 0.039 local terms energy: -31.923337 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -39.083301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.083301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.083301 (E_RNA) where: Base-Base interactions energy: -10.046 where: short stacking energy: -6.858 Base-Backbone interact. energy: -0.067 local terms energy: -28.970384 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -5.050 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -38.805641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.805641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.805641 (E_RNA) where: Base-Base interactions energy: -9.903 where: short stacking energy: -9.782 Base-Backbone interact. energy: -0.785 local terms energy: -28.117622 where: bonds (distance) C4'-P energy: -6.162 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -50.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.902990 (E_RNA) where: Base-Base interactions energy: -18.722 where: short stacking energy: -10.226 Base-Backbone interact. energy: -0.320 local terms energy: -31.861197 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -6.322 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -47.156120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.156120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.156120 (E_RNA) where: Base-Base interactions energy: -11.937 where: short stacking energy: -11.019 Base-Backbone interact. energy: -0.028 local terms energy: -35.190349 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -51.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.138886 (E_RNA) where: Base-Base interactions energy: -16.999 where: short stacking energy: -11.521 Base-Backbone interact. energy: -0.014 local terms energy: -34.126177 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.270 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -48.962500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.962500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.962500 (E_RNA) where: Base-Base interactions energy: -17.413 where: short stacking energy: -13.754 Base-Backbone interact. energy: -0.007 local terms energy: -31.543072 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -46.154190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.154190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.154190 (E_RNA) where: Base-Base interactions energy: -11.875 where: short stacking energy: -10.841 Base-Backbone interact. energy: -0.006 local terms energy: -34.272965 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -7.476 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -44.343084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.343084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.343084 (E_RNA) where: Base-Base interactions energy: -14.490 where: short stacking energy: -9.883 Base-Backbone interact. energy: -0.137 local terms energy: -29.715515 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -45.217337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.217337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.217337 (E_RNA) where: Base-Base interactions energy: -15.478 where: short stacking energy: -12.281 Base-Backbone interact. energy: -0.144 local terms energy: -29.595868 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -7.708 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -41.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.172541 (E_RNA) where: Base-Base interactions energy: -12.684 where: short stacking energy: -12.271 Base-Backbone interact. energy: -0.103 local terms energy: -28.385768 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -37.068993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.068993 (E_RNA) where: Base-Base interactions energy: -9.657 where: short stacking energy: -8.659 Base-Backbone interact. energy: -0.691 local terms energy: -26.721269 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -46.694375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.694375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.694375 (E_RNA) where: Base-Base interactions energy: -15.416 where: short stacking energy: -10.988 Base-Backbone interact. energy: -0.091 local terms energy: -31.187366 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -54.962063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.962063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.962063 (E_RNA) where: Base-Base interactions energy: -13.477 where: short stacking energy: -12.565 Base-Backbone interact. energy: -0.015 local terms energy: -41.470303 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -6.310 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -57.896452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.896452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.896452 (E_RNA) where: Base-Base interactions energy: -22.615 where: short stacking energy: -17.100 Base-Backbone interact. energy: -0.009 local terms energy: -35.272424 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -46.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.128156 (E_RNA) where: Base-Base interactions energy: -16.296 where: short stacking energy: -4.389 Base-Backbone interact. energy: -0.785 local terms energy: -29.047072 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -57.597468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.597468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.597468 (E_RNA) where: Base-Base interactions energy: -21.937 where: short stacking energy: -9.907 Base-Backbone interact. energy: -0.653 local terms energy: -35.007765 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -50.013977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.013977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.013977 (E_RNA) where: Base-Base interactions energy: -17.943 where: short stacking energy: -13.679 Base-Backbone interact. energy: 0.901 local terms energy: -32.971552 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -6.354 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -41.528109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.528109 (E_RNA) where: Base-Base interactions energy: -11.298 where: short stacking energy: -3.604 Base-Backbone interact. energy: -0.565 local terms energy: -29.665269 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -5.658 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -47.414102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.414102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.414102 (E_RNA) where: Base-Base interactions energy: -10.987 where: short stacking energy: -8.794 Base-Backbone interact. energy: -0.005 local terms energy: -36.422251 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -6.741 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -6.743 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -41.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.435955 (E_RNA) where: Base-Base interactions energy: -5.160 where: short stacking energy: -4.168 Base-Backbone interact. energy: -2.173 local terms energy: -34.102794 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -41.104336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.104336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.104336 (E_RNA) where: Base-Base interactions energy: -7.646 where: short stacking energy: -7.646 Base-Backbone interact. energy: -0.078 local terms energy: -33.380950 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -38.651530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.651530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.651530 (E_RNA) where: Base-Base interactions energy: -10.075 where: short stacking energy: -10.075 Base-Backbone interact. energy: -0.002 local terms energy: -28.574332 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -2.855 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -53.097983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.097983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.097983 (E_RNA) where: Base-Base interactions energy: -13.029 where: short stacking energy: -13.032 Base-Backbone interact. energy: -0.019 local terms energy: -40.050680 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -51.364633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.364633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.364633 (E_RNA) where: Base-Base interactions energy: -11.953 where: short stacking energy: -11.953 Base-Backbone interact. energy: -0.010 local terms energy: -39.401841 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -3.315 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -47.032266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.032266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.032266 (E_RNA) where: Base-Base interactions energy: -11.378 where: short stacking energy: -9.981 Base-Backbone interact. energy: -0.287 local terms energy: -35.367425 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -5.470 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -49.515011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.515011 (E_RNA) where: Base-Base interactions energy: -12.768 where: short stacking energy: -8.527 Base-Backbone interact. energy: -0.073 local terms energy: -36.674015 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -42.256787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.256787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.256787 (E_RNA) where: Base-Base interactions energy: -9.373 where: short stacking energy: -9.373 Base-Backbone interact. energy: -0.054 local terms energy: -32.829646 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -38.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.106012 (E_RNA) where: Base-Base interactions energy: -7.953 where: short stacking energy: -7.953 Base-Backbone interact. energy: -0.019 local terms energy: -30.134118 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -1.845 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -46.627091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.627091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.627091 (E_RNA) where: Base-Base interactions energy: -11.701 where: short stacking energy: -11.701 Base-Backbone interact. energy: -0.115 local terms energy: -34.811196 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -7.735 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -39.176234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.176234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.176234 (E_RNA) where: Base-Base interactions energy: -13.487 where: short stacking energy: -12.104 Base-Backbone interact. energy: -0.193 local terms energy: -25.495841 where: bonds (distance) C4'-P energy: -5.106 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -5.158 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: 3.283 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -40.118701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.118701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.118701 (E_RNA) where: Base-Base interactions energy: -7.984 where: short stacking energy: -7.984 Base-Backbone interact. energy: -0.033 local terms energy: -32.102079 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -38.438051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.438051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.438051 (E_RNA) where: Base-Base interactions energy: -8.232 where: short stacking energy: -6.770 Base-Backbone interact. energy: -0.002 local terms energy: -30.204822 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -8.286 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -44.124882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.124882 (E_RNA) where: Base-Base interactions energy: -11.328 where: short stacking energy: -8.065 Base-Backbone interact. energy: 0.465 local terms energy: -33.261311 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -51.822057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.822057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.822057 (E_RNA) where: Base-Base interactions energy: -14.846 where: short stacking energy: -10.178 Base-Backbone interact. energy: -0.106 local terms energy: -36.869897 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -0.713 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -50.758554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.758554 (E_RNA) where: Base-Base interactions energy: -13.584 where: short stacking energy: -11.804 Base-Backbone interact. energy: -0.045 local terms energy: -37.129104 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -2.870 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: 293 Temperature: 1.050000 Total energy: -54.203039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.203039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.203039 (E_RNA) where: Base-Base interactions energy: -16.693 where: short stacking energy: -12.233 Base-Backbone interact. energy: -0.055 local terms energy: -37.455028 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -43.099431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.099431 (E_RNA) where: Base-Base interactions energy: -11.541 where: short stacking energy: -7.753 Base-Backbone interact. energy: -0.108 local terms energy: -31.449799 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -43.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.398458 (E_RNA) where: Base-Base interactions energy: -11.416 where: short stacking energy: -9.462 Base-Backbone interact. energy: -1.083 local terms energy: -30.898810 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -0.286 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -43.080305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.080305 (E_RNA) where: Base-Base interactions energy: -9.498 where: short stacking energy: -9.498 Base-Backbone interact. energy: 0.371 local terms energy: -33.953544 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -3.437 flat angles P-C4'-P energy: -8.070 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -39.245474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.245474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.245474 (E_RNA) where: Base-Base interactions energy: -10.256 where: short stacking energy: -10.456 Base-Backbone interact. energy: -0.173 local terms energy: -28.815767 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -44.598606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.598606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.598606 (E_RNA) where: Base-Base interactions energy: -11.574 where: short stacking energy: -11.574 Base-Backbone interact. energy: -0.018 local terms energy: -33.006499 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -34.763509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.763509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.763509 (E_RNA) where: Base-Base interactions energy: -5.798 where: short stacking energy: -5.798 Base-Backbone interact. energy: -0.240 local terms energy: -28.725897 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -5.644 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -2.454 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -51.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.709031 (E_RNA) where: Base-Base interactions energy: -14.141 where: short stacking energy: -14.141 Base-Backbone interact. energy: -0.162 local terms energy: -37.406342 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -55.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.370571 (E_RNA) where: Base-Base interactions energy: -18.551 where: short stacking energy: -16.204 Base-Backbone interact. energy: -0.012 local terms energy: -36.808243 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -47.730907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.730907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.730907 (E_RNA) where: Base-Base interactions energy: -12.082 where: short stacking energy: -10.197 Base-Backbone interact. energy: -0.075 local terms energy: -35.574878 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -48.501012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.501012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.501012 (E_RNA) where: Base-Base interactions energy: -21.814 where: short stacking energy: -10.374 Base-Backbone interact. energy: -0.278 local terms energy: -26.409658 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: 2.026 tors. eta vs tors. theta energy: -0.102 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -49.971930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.971930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.971930 (E_RNA) where: Base-Base interactions energy: -17.209 where: short stacking energy: -14.383 Base-Backbone interact. energy: -0.023 local terms energy: -32.740433 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -42.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.013223 (E_RNA) where: Base-Base interactions energy: -4.190 where: short stacking energy: -4.190 Base-Backbone interact. energy: -0.045 local terms energy: -37.778451 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -4.273 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -37.362475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.362475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.362475 (E_RNA) where: Base-Base interactions energy: -13.674 where: short stacking energy: -11.501 Base-Backbone interact. energy: -0.027 local terms energy: -23.661728 where: bonds (distance) C4'-P energy: -5.863 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: 2.873 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -38.301046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.301046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.301046 (E_RNA) where: Base-Base interactions energy: -6.972 where: short stacking energy: -6.972 Base-Backbone interact. energy: -0.012 local terms energy: -31.317300 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -35.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.967557 (E_RNA) where: Base-Base interactions energy: -6.470 where: short stacking energy: -3.539 Base-Backbone interact. energy: -0.196 local terms energy: -29.301576 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -5.921 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -40.212158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.212158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.212158 (E_RNA) where: Base-Base interactions energy: -8.105 where: short stacking energy: -6.077 Base-Backbone interact. energy: -0.187 local terms energy: -31.920205 where: bonds (distance) C4'-P energy: -7.301 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -55.932256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.932256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.932256 (E_RNA) where: Base-Base interactions energy: -16.486 where: short stacking energy: -11.361 Base-Backbone interact. energy: -0.062 local terms energy: -39.384635 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -1.717 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: 295 Temperature: 0.950000 Total energy: -49.018881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.018881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.018881 (E_RNA) where: Base-Base interactions energy: -12.533 where: short stacking energy: -12.533 Base-Backbone interact. energy: -0.028 local terms energy: -36.458058 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -3.701 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -46.160449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.160449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.160449 (E_RNA) where: Base-Base interactions energy: -12.960 where: short stacking energy: -12.960 Base-Backbone interact. energy: -1.605 local terms energy: -31.595732 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -6.890 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -43.697395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.697395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.697395 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -6.956 Base-Backbone interact. energy: -0.275 local terms energy: -34.342191 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -4.576 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -47.778223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.778223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.778223 (E_RNA) where: Base-Base interactions energy: -16.801 where: short stacking energy: -14.897 Base-Backbone interact. energy: -0.088 local terms energy: -30.889421 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -42.431214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.431214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.431214 (E_RNA) where: Base-Base interactions energy: -8.132 where: short stacking energy: -8.132 Base-Backbone interact. energy: 0.054 local terms energy: -34.353541 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -47.508557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.508557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.508557 (E_RNA) where: Base-Base interactions energy: -10.802 where: short stacking energy: -8.736 Base-Backbone interact. energy: -0.006 local terms energy: -36.700576 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -3.917 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -36.421413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.421413 (E_RNA) where: Base-Base interactions energy: -8.373 where: short stacking energy: -7.840 Base-Backbone interact. energy: -0.428 local terms energy: -27.620553 where: bonds (distance) C4'-P energy: -4.133 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: 2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -44.216221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.216221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.216221 (E_RNA) where: Base-Base interactions energy: -11.160 where: short stacking energy: -11.160 Base-Backbone interact. energy: -0.011 local terms energy: -33.045395 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -37.182723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.182723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.182723 (E_RNA) where: Base-Base interactions energy: -8.855 where: short stacking energy: -7.163 Base-Backbone interact. energy: -0.015 local terms energy: -28.313245 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -7.726 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -52.369846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.369846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.369846 (E_RNA) where: Base-Base interactions energy: -16.235 where: short stacking energy: -11.183 Base-Backbone interact. energy: -0.027 local terms energy: -36.107963 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -54.669088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.669088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.669088 (E_RNA) where: Base-Base interactions energy: -11.903 where: short stacking energy: -11.903 Base-Backbone interact. energy: -0.000 local terms energy: -42.765700 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -6.927 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -48.551961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.551961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.551961 (E_RNA) where: Base-Base interactions energy: -16.715 where: short stacking energy: -8.324 Base-Backbone interact. energy: -0.243 local terms energy: -31.593947 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -51.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.043028 (E_RNA) where: Base-Base interactions energy: -16.599 where: short stacking energy: -16.599 Base-Backbone interact. energy: -0.036 local terms energy: -34.408222 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -47.636794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.636794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.636794 (E_RNA) where: Base-Base interactions energy: -12.695 where: short stacking energy: -8.062 Base-Backbone interact. energy: -0.833 local terms energy: -34.108875 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -43.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.778833 (E_RNA) where: Base-Base interactions energy: -10.381 where: short stacking energy: -10.381 Base-Backbone interact. energy: -0.001 local terms energy: -33.396871 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -46.545546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.545546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.545546 (E_RNA) where: Base-Base interactions energy: -14.315 where: short stacking energy: -14.020 Base-Backbone interact. energy: 1.330 local terms energy: -33.560972 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -42.775433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.775433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.775433 (E_RNA) where: Base-Base interactions energy: -9.039 where: short stacking energy: -7.058 Base-Backbone interact. energy: -0.007 local terms energy: -33.729298 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -7.160 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -39.883391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.883391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.883391 (E_RNA) where: Base-Base interactions energy: -9.105 where: short stacking energy: -7.619 Base-Backbone interact. energy: -0.009 local terms energy: -30.768927 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -3.181 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -37.719652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.719652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.719652 (E_RNA) where: Base-Base interactions energy: -10.919 where: short stacking energy: -9.864 Base-Backbone interact. energy: -0.102 local terms energy: -26.698666 where: bonds (distance) C4'-P energy: -5.030 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -52.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.617227 (E_RNA) where: Base-Base interactions energy: -13.338 where: short stacking energy: -13.338 Base-Backbone interact. energy: -0.175 local terms energy: -39.103386 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -54.064362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.064362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.064362 (E_RNA) where: Base-Base interactions energy: -19.666 where: short stacking energy: -17.615 Base-Backbone interact. energy: -0.058 local terms energy: -34.340997 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -4.228 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -48.387868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.387868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.387868 (E_RNA) where: Base-Base interactions energy: -11.400 where: short stacking energy: -11.400 Base-Backbone interact. energy: -0.104 local terms energy: -36.884278 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -5.993 flat angles C4'-P-C4' energy: -9.420 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -47.058442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.058442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.058442 (E_RNA) where: Base-Base interactions energy: -12.698 where: short stacking energy: -12.698 Base-Backbone interact. energy: -0.005 local terms energy: -34.355470 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -47.039408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.039408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.039408 (E_RNA) where: Base-Base interactions energy: -17.495 where: short stacking energy: -5.617 Base-Backbone interact. energy: -0.282 local terms energy: -29.261477 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -2.311 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -42.492675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.492675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.492675 (E_RNA) where: Base-Base interactions energy: -11.033 where: short stacking energy: -8.597 Base-Backbone interact. energy: -0.815 local terms energy: -30.644490 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -39.485814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.485814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.485814 (E_RNA) where: Base-Base interactions energy: -8.126 where: short stacking energy: -3.891 Base-Backbone interact. energy: -0.247 local terms energy: -31.113048 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: 4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -43.792921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.792921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.792921 (E_RNA) where: Base-Base interactions energy: -11.364 where: short stacking energy: -11.364 Base-Backbone interact. energy: -0.313 local terms energy: -32.116452 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -38.560988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.560988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.560988 (E_RNA) where: Base-Base interactions energy: -6.463 where: short stacking energy: -6.463 Base-Backbone interact. energy: -0.099 local terms energy: -31.999968 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -39.619946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.619946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.619946 (E_RNA) where: Base-Base interactions energy: -7.009 where: short stacking energy: -7.009 Base-Backbone interact. energy: -0.110 local terms energy: -32.501273 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -0.438 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -59.783928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.783928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.783928 (E_RNA) where: Base-Base interactions energy: -23.588 where: short stacking energy: -13.524 Base-Backbone interact. energy: -0.062 local terms energy: -36.134194 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -4.905 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -5.731 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -47.513008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.513008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.513008 (E_RNA) where: Base-Base interactions energy: -10.293 where: short stacking energy: -7.086 Base-Backbone interact. energy: -0.088 local terms energy: -37.132062 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.378 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -48.691065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.691065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.691065 (E_RNA) where: Base-Base interactions energy: -9.546 where: short stacking energy: -9.546 Base-Backbone interact. energy: -0.017 local terms energy: -39.127972 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -50.602960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.602960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.602960 (E_RNA) where: Base-Base interactions energy: -14.528 where: short stacking energy: -14.528 Base-Backbone interact. energy: -0.100 local terms energy: -35.975408 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -8.536 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -46.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.206694 (E_RNA) where: Base-Base interactions energy: -18.559 where: short stacking energy: -9.419 Base-Backbone interact. energy: -0.123 local terms energy: -27.525254 where: bonds (distance) C4'-P energy: -6.158 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -49.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.457209 (E_RNA) where: Base-Base interactions energy: -13.975 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.008 local terms energy: -35.474364 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -41.969785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.969785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.969785 (E_RNA) where: Base-Base interactions energy: -8.239 where: short stacking energy: -8.239 Base-Backbone interact. energy: -0.078 local terms energy: -33.652204 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: 2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -45.746636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.746636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.746636 (E_RNA) where: Base-Base interactions energy: -11.007 where: short stacking energy: -11.007 Base-Backbone interact. energy: -0.028 local terms energy: -34.712011 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -39.750956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.750956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.750956 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.149 local terms energy: -31.720385 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -35.985867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.985867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.985867 (E_RNA) where: Base-Base interactions energy: -6.768 where: short stacking energy: -4.589 Base-Backbone interact. energy: -0.009 local terms energy: -29.209749 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -5.834 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -60.972988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.972988 (E_RNA) where: Base-Base interactions energy: -22.606 where: short stacking energy: -14.641 Base-Backbone interact. energy: -0.041 local terms energy: -38.325741 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -50.734395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.734395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.734395 (E_RNA) where: Base-Base interactions energy: -13.730 where: short stacking energy: -8.782 Base-Backbone interact. energy: -0.032 local terms energy: -36.972312 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -1.595 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -49.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.458377 (E_RNA) where: Base-Base interactions energy: -13.619 where: short stacking energy: -13.484 Base-Backbone interact. energy: -0.036 local terms energy: -35.803136 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -50.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.170748 (E_RNA) where: Base-Base interactions energy: -13.833 where: short stacking energy: -9.304 Base-Backbone interact. energy: -0.666 local terms energy: -35.672391 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -44.332721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.332721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.332721 (E_RNA) where: Base-Base interactions energy: -13.444 where: short stacking energy: -9.740 Base-Backbone interact. energy: -0.009 local terms energy: -30.880445 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -43.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.670908 (E_RNA) where: Base-Base interactions energy: -13.425 where: short stacking energy: -13.425 Base-Backbone interact. energy: -0.019 local terms energy: -30.226859 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.172 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -38.947830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.947830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.947830 (E_RNA) where: Base-Base interactions energy: -7.466 where: short stacking energy: -7.466 Base-Backbone interact. energy: -0.168 local terms energy: -31.313484 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -45.143245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.143245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.143245 (E_RNA) where: Base-Base interactions energy: -7.040 where: short stacking energy: -7.040 Base-Backbone interact. energy: -0.045 local terms energy: -38.058838 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -40.824755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.824755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.824755 (E_RNA) where: Base-Base interactions energy: -9.916 where: short stacking energy: -9.916 Base-Backbone interact. energy: -0.005 local terms energy: -30.903735 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -6.611 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -0.550 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -38.899830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.899830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.899830 (E_RNA) where: Base-Base interactions energy: -7.298 where: short stacking energy: -7.298 Base-Backbone interact. energy: -0.096 local terms energy: -31.505191 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -8.500 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -55.336658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.336658 (E_RNA) where: Base-Base interactions energy: -17.993 where: short stacking energy: -17.993 Base-Backbone interact. energy: -0.047 local terms energy: -37.296193 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -47.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.528205 (E_RNA) where: Base-Base interactions energy: -9.418 where: short stacking energy: -8.697 Base-Backbone interact. energy: -1.085 local terms energy: -37.025600 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -46.400517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.400517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.400517 (E_RNA) where: Base-Base interactions energy: -9.187 where: short stacking energy: -9.187 Base-Backbone interact. energy: -0.015 local terms energy: -37.198701 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -5.596 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -43.513791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.513791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.513791 (E_RNA) where: Base-Base interactions energy: -8.975 where: short stacking energy: -8.975 Base-Backbone interact. energy: -0.653 local terms energy: -33.885180 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -7.022 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -42.336700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.336700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.336700 (E_RNA) where: Base-Base interactions energy: -5.324 where: short stacking energy: -5.324 Base-Backbone interact. energy: -0.076 local terms energy: -36.936461 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -8.249 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -49.891886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.891886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.891886 (E_RNA) where: Base-Base interactions energy: -13.503 where: short stacking energy: -13.503 Base-Backbone interact. energy: -0.030 local terms energy: -36.359178 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -41.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.482429 (E_RNA) where: Base-Base interactions energy: -10.010 where: short stacking energy: -8.684 Base-Backbone interact. energy: 0.178 local terms energy: -31.650665 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -46.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.145730 (E_RNA) where: Base-Base interactions energy: -8.936 where: short stacking energy: -8.936 Base-Backbone interact. energy: -0.046 local terms energy: -37.163866 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -40.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.374534 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.172 local terms energy: -33.905395 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -39.629118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.629118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.629118 (E_RNA) where: Base-Base interactions energy: -5.441 where: short stacking energy: -5.441 Base-Backbone interact. energy: -0.036 local terms energy: -34.152471 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -55.756313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.756313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.756313 (E_RNA) where: Base-Base interactions energy: -21.416 where: short stacking energy: -16.068 Base-Backbone interact. energy: -0.449 local terms energy: -33.891391 where: bonds (distance) C4'-P energy: -6.339 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -3.054 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -50.853699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.853699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.853699 (E_RNA) where: Base-Base interactions energy: -16.410 where: short stacking energy: -16.410 Base-Backbone interact. energy: -0.019 local terms energy: -34.424422 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -53.700602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.700602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.700602 (E_RNA) where: Base-Base interactions energy: -11.862 where: short stacking energy: -11.862 Base-Backbone interact. energy: 0.898 local terms energy: -42.737014 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -45.285984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.285984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.285984 (E_RNA) where: Base-Base interactions energy: -8.787 where: short stacking energy: -8.135 Base-Backbone interact. energy: 1.860 local terms energy: -38.358771 where: bonds (distance) C4'-P energy: -7.515 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -45.969541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.969541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.969541 (E_RNA) where: Base-Base interactions energy: -7.984 where: short stacking energy: -7.984 Base-Backbone interact. energy: -0.752 local terms energy: -37.233621 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -7.904 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -42.712079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.712079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.712079 (E_RNA) where: Base-Base interactions energy: -13.012 where: short stacking energy: -7.453 Base-Backbone interact. energy: -0.811 local terms energy: -28.889508 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -5.700 flat angles C4'-P-C4' energy: -6.262 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -42.392016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.392016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.392016 (E_RNA) where: Base-Base interactions energy: -9.748 where: short stacking energy: -9.748 Base-Backbone interact. energy: -0.127 local terms energy: -32.517513 where: bonds (distance) C4'-P energy: -8.668 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -41.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.051401 (E_RNA) where: Base-Base interactions energy: -11.552 where: short stacking energy: -10.087 Base-Backbone interact. energy: -0.133 local terms energy: -29.366164 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -42.454949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.454949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.454949 (E_RNA) where: Base-Base interactions energy: -14.306 where: short stacking energy: -10.656 Base-Backbone interact. energy: -0.086 local terms energy: -28.062285 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -3.692 flat angles P-C4'-P energy: -6.070 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -39.515622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.515622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.515622 (E_RNA) where: Base-Base interactions energy: -7.690 where: short stacking energy: -5.090 Base-Backbone interact. energy: -0.316 local terms energy: -31.509529 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -54.797823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.797823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.797823 (E_RNA) where: Base-Base interactions energy: -14.759 where: short stacking energy: -14.759 Base-Backbone interact. energy: 0.758 local terms energy: -40.796894 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -7.813 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -47.532348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.532348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.532348 (E_RNA) where: Base-Base interactions energy: -7.568 where: short stacking energy: -7.568 Base-Backbone interact. energy: -0.069 local terms energy: -39.895320 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -8.485 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -6.669 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -49.434071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.434071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.434071 (E_RNA) where: Base-Base interactions energy: -13.815 where: short stacking energy: -13.203 Base-Backbone interact. energy: -0.092 local terms energy: -35.526774 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -45.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.938465 (E_RNA) where: Base-Base interactions energy: -12.889 where: short stacking energy: -11.289 Base-Backbone interact. energy: 0.587 local terms energy: -33.636043 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -51.127714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.127714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.127714 (E_RNA) where: Base-Base interactions energy: -12.231 where: short stacking energy: -8.018 Base-Backbone interact. energy: -0.000 local terms energy: -38.896760 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -44.420927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.420927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.420927 (E_RNA) where: Base-Base interactions energy: -10.968 where: short stacking energy: -9.058 Base-Backbone interact. energy: -0.050 local terms energy: -33.403592 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -45.020762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.020762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.020762 (E_RNA) where: Base-Base interactions energy: -12.399 where: short stacking energy: -11.036 Base-Backbone interact. energy: -0.032 local terms energy: -32.589976 where: bonds (distance) C4'-P energy: -7.759 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -41.424736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.424736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.424736 (E_RNA) where: Base-Base interactions energy: -7.097 where: short stacking energy: -7.097 Base-Backbone interact. energy: -0.004 local terms energy: -34.323489 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -6.603 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -37.763992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.763992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.763992 (E_RNA) where: Base-Base interactions energy: -7.729 where: short stacking energy: -7.729 Base-Backbone interact. energy: -0.075 local terms energy: -29.960517 where: bonds (distance) C4'-P energy: -5.126 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -36.852201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.852201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.852201 (E_RNA) where: Base-Base interactions energy: -8.142 where: short stacking energy: -8.142 Base-Backbone interact. energy: -0.291 local terms energy: -28.419921 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -4.561 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -55.485482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.485482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.485482 (E_RNA) where: Base-Base interactions energy: -16.911 where: short stacking energy: -16.911 Base-Backbone interact. energy: -0.018 local terms energy: -38.556784 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -54.203672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.203672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.203672 (E_RNA) where: Base-Base interactions energy: -22.316 where: short stacking energy: -13.217 Base-Backbone interact. energy: -0.052 local terms energy: -31.835748 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -2.214 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -47.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.940952 (E_RNA) where: Base-Base interactions energy: -14.125 where: short stacking energy: -10.218 Base-Backbone interact. energy: -0.006 local terms energy: -33.810014 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -47.196660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.196660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.196660 (E_RNA) where: Base-Base interactions energy: -14.418 where: short stacking energy: -9.195 Base-Backbone interact. energy: -0.042 local terms energy: -32.735894 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: 4.019 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -46.983001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.983001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.983001 (E_RNA) where: Base-Base interactions energy: -8.755 where: short stacking energy: -3.923 Base-Backbone interact. energy: -0.672 local terms energy: -37.555907 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -7.557 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -46.407379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.407379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.407379 (E_RNA) where: Base-Base interactions energy: -13.219 where: short stacking energy: -13.078 Base-Backbone interact. energy: -0.105 local terms energy: -33.083369 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -51.263275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.263275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.263275 (E_RNA) where: Base-Base interactions energy: -12.154 where: short stacking energy: -12.154 Base-Backbone interact. energy: -0.008 local terms energy: -39.101955 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -41.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.436924 (E_RNA) where: Base-Base interactions energy: -9.939 where: short stacking energy: -9.939 Base-Backbone interact. energy: 0.731 local terms energy: -32.228944 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -43.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.102841 (E_RNA) where: Base-Base interactions energy: -19.594 where: short stacking energy: -4.481 Base-Backbone interact. energy: -1.237 local terms energy: -22.271791 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -1.607 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -42.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.063858 (E_RNA) where: Base-Base interactions energy: -11.281 where: short stacking energy: -11.281 Base-Backbone interact. energy: -0.188 local terms energy: -30.595149 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -56.519843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.519843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.519843 (E_RNA) where: Base-Base interactions energy: -21.569 where: short stacking energy: -12.776 Base-Backbone interact. energy: -1.395 local terms energy: -33.556304 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -49.477067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.477067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.477067 (E_RNA) where: Base-Base interactions energy: -12.794 where: short stacking energy: -11.829 Base-Backbone interact. energy: -0.078 local terms energy: -36.605425 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -49.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.621609 (E_RNA) where: Base-Base interactions energy: -12.162 where: short stacking energy: -12.162 Base-Backbone interact. energy: -0.023 local terms energy: -37.437045 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -2.657 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -45.134771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.134771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.134771 (E_RNA) where: Base-Base interactions energy: -11.926 where: short stacking energy: -8.236 Base-Backbone interact. energy: -0.039 local terms energy: -33.170480 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -45.771650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.771650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.771650 (E_RNA) where: Base-Base interactions energy: -11.036 where: short stacking energy: -11.036 Base-Backbone interact. energy: -0.059 local terms energy: -34.676573 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -2.956 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -41.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.826735 (E_RNA) where: Base-Base interactions energy: -4.737 where: short stacking energy: -4.737 Base-Backbone interact. energy: -0.075 local terms energy: -37.014483 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -44.518640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.518640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.518640 (E_RNA) where: Base-Base interactions energy: -15.541 where: short stacking energy: -13.233 Base-Backbone interact. energy: -0.049 local terms energy: -28.928572 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -4.877 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -1.717 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -46.597021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.597021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.597021 (E_RNA) where: Base-Base interactions energy: -13.401 where: short stacking energy: -13.401 Base-Backbone interact. energy: 1.122 local terms energy: -34.317759 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -6.385 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -37.405301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.405301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.405301 (E_RNA) where: Base-Base interactions energy: -5.719 where: short stacking energy: -5.719 Base-Backbone interact. energy: -0.199 local terms energy: -31.487416 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: 3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -38.357891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.357891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.357891 (E_RNA) where: Base-Base interactions energy: -10.717 where: short stacking energy: -10.623 Base-Backbone interact. energy: -0.004 local terms energy: -27.636397 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -55.603216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.603216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.603216 (E_RNA) where: Base-Base interactions energy: -20.946 where: short stacking energy: -16.379 Base-Backbone interact. energy: -0.235 local terms energy: -34.422262 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -54.827985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.827985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.827985 (E_RNA) where: Base-Base interactions energy: -15.711 where: short stacking energy: -15.711 Base-Backbone interact. energy: -0.001 local terms energy: -39.115328 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -3.085 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -49.155227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.155227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.155227 (E_RNA) where: Base-Base interactions energy: -17.077 where: short stacking energy: -14.658 Base-Backbone interact. energy: 0.548 local terms energy: -32.625979 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -43.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.844738 (E_RNA) where: Base-Base interactions energy: -14.338 where: short stacking energy: -11.876 Base-Backbone interact. energy: 0.703 local terms energy: -30.209471 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -3.355 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -45.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.568140 (E_RNA) where: Base-Base interactions energy: -9.204 where: short stacking energy: -9.204 Base-Backbone interact. energy: -0.001 local terms energy: -36.362804 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -1.933 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -41.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.231034 (E_RNA) where: Base-Base interactions energy: -9.798 where: short stacking energy: -9.798 Base-Backbone interact. energy: -0.062 local terms energy: -31.370714 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -5.452 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -42.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.790324 (E_RNA) where: Base-Base interactions energy: -6.569 where: short stacking energy: -6.289 Base-Backbone interact. energy: -0.022 local terms energy: -36.199459 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -41.975964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.975964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.975964 (E_RNA) where: Base-Base interactions energy: -5.927 where: short stacking energy: -3.832 Base-Backbone interact. energy: -0.026 local terms energy: -36.022927 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -0.216 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -38.511061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.511061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.511061 (E_RNA) where: Base-Base interactions energy: -5.433 where: short stacking energy: -3.921 Base-Backbone interact. energy: -0.026 local terms energy: -33.051987 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -40.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.188238 (E_RNA) where: Base-Base interactions energy: -12.654 where: short stacking energy: -5.674 Base-Backbone interact. energy: -0.100 local terms energy: -27.434608 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -7.901 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: 2.406 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -54.848626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.848626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.848626 (E_RNA) where: Base-Base interactions energy: -21.197 where: short stacking energy: -15.655 Base-Backbone interact. energy: -0.135 local terms energy: -33.517449 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -6.372 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -55.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.349978 (E_RNA) where: Base-Base interactions energy: -14.493 where: short stacking energy: -12.965 Base-Backbone interact. energy: -0.017 local terms energy: -40.840737 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -52.890812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.890812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.890812 (E_RNA) where: Base-Base interactions energy: -16.968 where: short stacking energy: -15.120 Base-Backbone interact. energy: -0.083 local terms energy: -35.839689 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -45.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.126764 (E_RNA) where: Base-Base interactions energy: -17.296 where: short stacking energy: -8.992 Base-Backbone interact. energy: -0.227 local terms energy: -27.603684 where: bonds (distance) C4'-P energy: -5.604 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -50.670242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.670242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.670242 (E_RNA) where: Base-Base interactions energy: -11.749 where: short stacking energy: -11.749 Base-Backbone interact. energy: -0.001 local terms energy: -38.920712 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -8.923 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -42.941356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.941356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.941356 (E_RNA) where: Base-Base interactions energy: -8.523 where: short stacking energy: -8.523 Base-Backbone interact. energy: -0.162 local terms energy: -34.256536 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -6.770 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -45.793347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.793347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.793347 (E_RNA) where: Base-Base interactions energy: -17.373 where: short stacking energy: -12.194 Base-Backbone interact. energy: -0.108 local terms energy: -28.311829 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -7.659 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -36.694222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.694222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.694222 (E_RNA) where: Base-Base interactions energy: -11.641 where: short stacking energy: -4.426 Base-Backbone interact. energy: -0.127 local terms energy: -24.926002 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -4.358 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -43.575826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.575826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.575826 (E_RNA) where: Base-Base interactions energy: -8.980 where: short stacking energy: -8.980 Base-Backbone interact. energy: -0.002 local terms energy: -34.593680 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -35.135748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.135748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.135748 (E_RNA) where: Base-Base interactions energy: -10.695 where: short stacking energy: -5.767 Base-Backbone interact. energy: -0.226 local terms energy: -24.213958 where: bonds (distance) C4'-P energy: -5.520 bonds (distance) P-C4' energy: -7.117 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -56.653626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.653626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.653626 (E_RNA) where: Base-Base interactions energy: -15.648 where: short stacking energy: -12.929 Base-Backbone interact. energy: -0.000 local terms energy: -41.005835 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -53.737364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.737364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.737364 (E_RNA) where: Base-Base interactions energy: -23.552 where: short stacking energy: -9.198 Base-Backbone interact. energy: -2.199 local terms energy: -27.986487 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: 5.094 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -56.330058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.330058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.330058 (E_RNA) where: Base-Base interactions energy: -14.438 where: short stacking energy: -14.693 Base-Backbone interact. energy: -0.002 local terms energy: -41.891017 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -5.429 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -6.959 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -50.105628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.105628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.105628 (E_RNA) where: Base-Base interactions energy: -11.995 where: short stacking energy: -11.995 Base-Backbone interact. energy: -0.000 local terms energy: -38.110815 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -45.863985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.863985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.863985 (E_RNA) where: Base-Base interactions energy: -13.263 where: short stacking energy: -11.998 Base-Backbone interact. energy: 1.151 local terms energy: -33.752500 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -43.138888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.138888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.138888 (E_RNA) where: Base-Base interactions energy: -17.803 where: short stacking energy: -17.803 Base-Backbone interact. energy: -0.065 local terms energy: -25.271374 where: bonds (distance) C4'-P energy: -4.315 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -4.906 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -39.959416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.959416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.959416 (E_RNA) where: Base-Base interactions energy: -11.856 where: short stacking energy: -7.509 Base-Backbone interact. energy: -0.396 local terms energy: -27.706551 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -6.059 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -42.251169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.251169 (E_RNA) where: Base-Base interactions energy: -9.422 where: short stacking energy: -9.422 Base-Backbone interact. energy: -0.214 local terms energy: -32.615042 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -36.907970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.907970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.907970 (E_RNA) where: Base-Base interactions energy: -10.560 where: short stacking energy: -10.560 Base-Backbone interact. energy: -0.029 local terms energy: -26.319098 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -6.594 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -1.628 tors. eta vs tors. theta energy: -2.741 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: 307 Temperature: 1.350000 Total energy: -36.888495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.888495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.888495 (E_RNA) where: Base-Base interactions energy: -7.614 where: short stacking energy: -7.614 Base-Backbone interact. energy: -0.013 local terms energy: -29.262195 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -6.013 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -51.769062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.769062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.769062 (E_RNA) where: Base-Base interactions energy: -10.372 where: short stacking energy: -10.372 Base-Backbone interact. energy: -0.101 local terms energy: -41.296055 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -53.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.041518 (E_RNA) where: Base-Base interactions energy: -19.032 where: short stacking energy: -15.736 Base-Backbone interact. energy: -0.119 local terms energy: -33.890431 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -52.928394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.928394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.928394 (E_RNA) where: Base-Base interactions energy: -15.775 where: short stacking energy: -15.775 Base-Backbone interact. energy: -0.012 local terms energy: -37.141364 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -51.253399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.253399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.253399 (E_RNA) where: Base-Base interactions energy: -15.220 where: short stacking energy: -14.328 Base-Backbone interact. energy: -0.078 local terms energy: -35.955173 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.335 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -48.785726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.785726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.785726 (E_RNA) where: Base-Base interactions energy: -17.765 where: short stacking energy: -12.818 Base-Backbone interact. energy: -0.016 local terms energy: -31.004869 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -8.159 flat angles C4'-P-C4' energy: -4.524 flat angles P-C4'-P energy: -0.756 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -44.010988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.010988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.010988 (E_RNA) where: Base-Base interactions energy: -12.613 where: short stacking energy: -10.229 Base-Backbone interact. energy: -0.100 local terms energy: -31.298686 where: bonds (distance) C4'-P energy: -4.671 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -5.429 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -41.563119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.563119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.563119 (E_RNA) where: Base-Base interactions energy: -13.278 where: short stacking energy: -7.977 Base-Backbone interact. energy: 2.523 local terms energy: -30.808013 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: 3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -39.685940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.685940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.685940 (E_RNA) where: Base-Base interactions energy: -11.773 where: short stacking energy: -8.969 Base-Backbone interact. energy: -0.012 local terms energy: -27.901559 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -5.964 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -38.252370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.252370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.252370 (E_RNA) where: Base-Base interactions energy: -5.012 where: short stacking energy: -5.012 Base-Backbone interact. energy: -0.063 local terms energy: -33.177224 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -35.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.220762 (E_RNA) where: Base-Base interactions energy: -4.128 where: short stacking energy: -3.956 Base-Backbone interact. energy: -0.106 local terms energy: -30.985863 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -56.024480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.024480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.024480 (E_RNA) where: Base-Base interactions energy: -18.699 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.020 local terms energy: -37.306302 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -49.424494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.424494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.424494 (E_RNA) where: Base-Base interactions energy: -12.720 where: short stacking energy: -9.939 Base-Backbone interact. energy: -0.055 local terms energy: -36.650074 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -48.268655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.268655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.268655 (E_RNA) where: Base-Base interactions energy: -14.247 where: short stacking energy: -11.676 Base-Backbone interact. energy: 0.896 local terms energy: -34.918065 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -47.202540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.202540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.202540 (E_RNA) where: Base-Base interactions energy: -13.992 where: short stacking energy: -10.383 Base-Backbone interact. energy: -0.164 local terms energy: -33.046680 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -7.350 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -41.385432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.385432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.385432 (E_RNA) where: Base-Base interactions energy: -11.296 where: short stacking energy: -9.427 Base-Backbone interact. energy: -0.094 local terms energy: -29.995468 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -5.024 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -41.734757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.734757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.734757 (E_RNA) where: Base-Base interactions energy: -10.178 where: short stacking energy: -8.756 Base-Backbone interact. energy: -0.116 local terms energy: -31.441287 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -40.683856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.683856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.683856 (E_RNA) where: Base-Base interactions energy: -8.013 where: short stacking energy: -6.656 Base-Backbone interact. energy: -0.096 local terms energy: -32.575294 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -38.796044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.796044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.796044 (E_RNA) where: Base-Base interactions energy: -2.803 where: short stacking energy: -3.003 Base-Backbone interact. energy: -0.028 local terms energy: -35.965705 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -36.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.332617 (E_RNA) where: Base-Base interactions energy: -6.729 where: short stacking energy: -5.730 Base-Backbone interact. energy: -0.231 local terms energy: -29.372635 where: bonds (distance) C4'-P energy: -5.901 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -43.075961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.075961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.075961 (E_RNA) where: Base-Base interactions energy: -6.800 where: short stacking energy: -6.800 Base-Backbone interact. energy: -0.012 local terms energy: -36.264024 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -2.530 tors. eta vs tors. theta energy: -4.644 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -58.750403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.750403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.750403 (E_RNA) where: Base-Base interactions energy: -15.812 where: short stacking energy: -15.812 Base-Backbone interact. energy: -0.009 local terms energy: -42.929331 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -4.834 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -54.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.158520 (E_RNA) where: Base-Base interactions energy: -17.125 where: short stacking energy: -7.326 Base-Backbone interact. energy: -0.113 local terms energy: -36.920248 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: 0.294 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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -50.086407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.086407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.086407 (E_RNA) where: Base-Base interactions energy: -19.633 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.478 local terms energy: -29.975839 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -1.182 tors. eta vs tors. theta energy: -2.326 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -51.474879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.474879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.474879 (E_RNA) where: Base-Base interactions energy: -13.456 where: short stacking energy: -13.456 Base-Backbone interact. energy: -0.050 local terms energy: -37.968643 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -6.529 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -43.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.513430 (E_RNA) where: Base-Base interactions energy: -10.055 where: short stacking energy: -10.055 Base-Backbone interact. energy: -0.856 local terms energy: -32.602923 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -6.856 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -51.775370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.775370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.775370 (E_RNA) where: Base-Base interactions energy: -14.810 where: short stacking energy: -11.714 Base-Backbone interact. energy: -0.059 local terms energy: -36.906734 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -43.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.653314 (E_RNA) where: Base-Base interactions energy: -8.488 where: short stacking energy: -5.330 Base-Backbone interact. energy: -0.158 local terms energy: -35.006892 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -7.194 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -42.258946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.258946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.258946 (E_RNA) where: Base-Base interactions energy: -18.220 where: short stacking energy: -13.574 Base-Backbone interact. energy: -0.192 local terms energy: -23.846503 where: bonds (distance) C4'-P energy: -4.972 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -1.111 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -37.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.657530 (E_RNA) where: Base-Base interactions energy: -10.786 where: short stacking energy: -4.848 Base-Backbone interact. energy: -0.086 local terms energy: -26.785309 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -5.471 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -37.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.407209 (E_RNA) where: Base-Base interactions energy: -8.358 where: short stacking energy: -8.676 Base-Backbone interact. energy: -0.075 local terms energy: -28.973487 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.581 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -57.623840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.623840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.623840 (E_RNA) where: Base-Base interactions energy: -18.448 where: short stacking energy: -14.883 Base-Backbone interact. energy: -1.196 local terms energy: -37.980291 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -52.215600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.215600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.215600 (E_RNA) where: Base-Base interactions energy: -14.840 where: short stacking energy: -14.840 Base-Backbone interact. energy: -0.100 local terms energy: -37.275615 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -7.786 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -45.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.288711 (E_RNA) where: Base-Base interactions energy: -11.794 where: short stacking energy: -7.676 Base-Backbone interact. energy: -0.577 local terms energy: -32.917697 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -7.408 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -7.201 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: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -49.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.701957 (E_RNA) where: Base-Base interactions energy: -14.739 where: short stacking energy: -10.746 Base-Backbone interact. energy: -0.211 local terms energy: -34.752099 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -48.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.461928 (E_RNA) where: Base-Base interactions energy: -13.463 where: short stacking energy: -11.934 Base-Backbone interact. energy: -0.059 local terms energy: -34.939566 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -3.083 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -50.518577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.518577 (E_RNA) where: Base-Base interactions energy: -17.093 where: short stacking energy: -13.775 Base-Backbone interact. energy: -0.914 local terms energy: -32.511151 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -43.173904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.173904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.173904 (E_RNA) where: Base-Base interactions energy: -14.991 where: short stacking energy: -8.413 Base-Backbone interact. energy: -0.127 local terms energy: -28.055287 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -46.963109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.963109 (E_RNA) where: Base-Base interactions energy: -12.289 where: short stacking energy: -11.443 Base-Backbone interact. energy: 0.859 local terms energy: -35.533292 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -37.867400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.867400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.867400 (E_RNA) where: Base-Base interactions energy: -4.732 where: short stacking energy: -4.732 Base-Backbone interact. energy: -0.005 local terms energy: -33.130509 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -5.881 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -39.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.105738 (E_RNA) where: Base-Base interactions energy: -7.528 where: short stacking energy: -7.528 Base-Backbone interact. energy: -0.027 local terms energy: -31.550363 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -52.634035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.634035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.634035 (E_RNA) where: Base-Base interactions energy: -14.234 where: short stacking energy: -12.587 Base-Backbone interact. energy: -0.117 local terms energy: -38.283388 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -50.355720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.355720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.355720 (E_RNA) where: Base-Base interactions energy: -11.929 where: short stacking energy: -11.929 Base-Backbone interact. energy: -0.004 local terms energy: -38.422537 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -51.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.003370 (E_RNA) where: Base-Base interactions energy: -16.784 where: short stacking energy: -16.034 Base-Backbone interact. energy: -0.192 local terms energy: -34.027113 where: bonds (distance) C4'-P energy: -6.510 bonds (distance) P-C4' energy: -8.194 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -3.119 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -43.234130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.234130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.234130 (E_RNA) where: Base-Base interactions energy: -8.063 where: short stacking energy: -3.112 Base-Backbone interact. energy: -0.163 local terms energy: -35.008719 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -1.149 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -43.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.570953 (E_RNA) where: Base-Base interactions energy: -18.221 where: short stacking energy: -11.251 Base-Backbone interact. energy: -0.069 local terms energy: -25.281111 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -8.380 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -2.669 tors. eta vs tors. theta energy: 1.637 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: 312 Temperature: 1.150000 Total energy: -41.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.714513 (E_RNA) where: Base-Base interactions energy: -12.190 where: short stacking energy: -11.901 Base-Backbone interact. energy: -0.123 local terms energy: -29.401349 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -4.984 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -41.607521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.607521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.607521 (E_RNA) where: Base-Base interactions energy: -11.607 where: short stacking energy: -7.761 Base-Backbone interact. energy: -0.111 local terms energy: -29.889670 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -40.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.248925 (E_RNA) where: Base-Base interactions energy: -10.045 where: short stacking energy: -10.045 Base-Backbone interact. energy: 0.144 local terms energy: -30.348483 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -6.238 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -36.171013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.171013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.171013 (E_RNA) where: Base-Base interactions energy: -7.900 where: short stacking energy: -7.900 Base-Backbone interact. energy: 0.155 local terms energy: -28.425645 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: 2.664 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -36.699696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.699696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.699696 (E_RNA) where: Base-Base interactions energy: -5.793 where: short stacking energy: -5.793 Base-Backbone interact. energy: -0.066 local terms energy: -30.840821 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -5.703 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -1.829 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -51.638384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.638384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.638384 (E_RNA) where: Base-Base interactions energy: -14.965 where: short stacking energy: -14.965 Base-Backbone interact. energy: -0.031 local terms energy: -36.641724 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -0.156 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: 313 Temperature: 0.950000 Total energy: -55.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.327268 (E_RNA) where: Base-Base interactions energy: -23.629 where: short stacking energy: -11.936 Base-Backbone interact. energy: -0.726 local terms energy: -30.972080 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -8.918 flat angles C4'-P-C4' energy: -6.214 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -52.411832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.411832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.411832 (E_RNA) where: Base-Base interactions energy: -18.379 where: short stacking energy: -16.616 Base-Backbone interact. energy: -0.001 local terms energy: -34.032116 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -43.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.571933 (E_RNA) where: Base-Base interactions energy: -10.830 where: short stacking energy: -8.606 Base-Backbone interact. energy: -0.073 local terms energy: -32.669250 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -6.328 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -47.948927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.948927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.948927 (E_RNA) where: Base-Base interactions energy: -10.557 where: short stacking energy: -10.508 Base-Backbone interact. energy: -0.039 local terms energy: -37.353610 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -42.582159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.582159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.582159 (E_RNA) where: Base-Base interactions energy: -8.115 where: short stacking energy: -8.115 Base-Backbone interact. energy: -0.873 local terms energy: -33.594892 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -43.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.609075 (E_RNA) where: Base-Base interactions energy: -9.672 where: short stacking energy: -9.772 Base-Backbone interact. energy: -0.005 local terms energy: -33.931595 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -2.205 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -3.665 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -38.129042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.129042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.129042 (E_RNA) where: Base-Base interactions energy: -10.588 where: short stacking energy: -10.404 Base-Backbone interact. energy: -0.058 local terms energy: -27.483297 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: 2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -46.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.353631 (E_RNA) where: Base-Base interactions energy: -11.329 where: short stacking energy: -10.469 Base-Backbone interact. energy: -0.297 local terms energy: -34.727295 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -7.729 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -39.374155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.374155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.374155 (E_RNA) where: Base-Base interactions energy: -10.050 where: short stacking energy: -10.611 Base-Backbone interact. energy: -0.026 local terms energy: -29.298883 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -54.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.984743 (E_RNA) where: Base-Base interactions energy: -19.398 where: short stacking energy: -13.776 Base-Backbone interact. energy: -0.076 local terms energy: -35.510955 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -54.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.732426 (E_RNA) where: Base-Base interactions energy: -12.526 where: short stacking energy: -11.208 Base-Backbone interact. energy: -0.143 local terms energy: -42.063784 where: bonds (distance) C4'-P energy: -6.978 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -9.182 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -48.694693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.694693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.694693 (E_RNA) where: Base-Base interactions energy: -11.712 where: short stacking energy: -11.379 Base-Backbone interact. energy: -0.421 local terms energy: -36.561027 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -49.606860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.606860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.606860 (E_RNA) where: Base-Base interactions energy: -16.698 where: short stacking energy: -8.129 Base-Backbone interact. energy: -0.094 local terms energy: -32.815265 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -1.921 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -48.544892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.544892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.544892 (E_RNA) where: Base-Base interactions energy: -12.945 where: short stacking energy: -12.945 Base-Backbone interact. energy: -0.214 local terms energy: -35.385580 where: bonds (distance) C4'-P energy: -8.459 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -46.641401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.641401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.641401 (E_RNA) where: Base-Base interactions energy: -13.080 where: short stacking energy: -10.548 Base-Backbone interact. energy: 0.226 local terms energy: -33.787691 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -42.649235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.649235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.649235 (E_RNA) where: Base-Base interactions energy: -8.215 where: short stacking energy: -8.215 Base-Backbone interact. energy: -0.156 local terms energy: -34.277431 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -49.752724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.752724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.752724 (E_RNA) where: Base-Base interactions energy: -16.771 where: short stacking energy: -12.160 Base-Backbone interact. energy: -0.001 local terms energy: -32.980287 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -2.222 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -35.206821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.206821 (E_RNA) where: Base-Base interactions energy: -3.659 where: short stacking energy: -3.659 Base-Backbone interact. energy: 0.171 local terms energy: -31.718767 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -35.862363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.862363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.862363 (E_RNA) where: Base-Base interactions energy: -11.818 where: short stacking energy: -6.537 Base-Backbone interact. energy: -0.084 local terms energy: -23.960384 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -4.445 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -1.013 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -56.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.151790 (E_RNA) where: Base-Base interactions energy: -15.957 where: short stacking energy: -15.530 Base-Backbone interact. energy: -0.201 local terms energy: -39.993169 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -55.313076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.313076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.313076 (E_RNA) where: Base-Base interactions energy: -16.731 where: short stacking energy: -16.731 Base-Backbone interact. energy: -0.028 local terms energy: -38.554058 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -7.149 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -52.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.012832 (E_RNA) where: Base-Base interactions energy: -12.127 where: short stacking energy: -12.272 Base-Backbone interact. energy: -0.365 local terms energy: -39.521114 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -45.686437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.686437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.686437 (E_RNA) where: Base-Base interactions energy: -11.848 where: short stacking energy: -11.210 Base-Backbone interact. energy: -0.099 local terms energy: -33.740211 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -5.771 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -51.474815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.474815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.474815 (E_RNA) where: Base-Base interactions energy: -12.775 where: short stacking energy: -11.812 Base-Backbone interact. energy: -0.000 local terms energy: -38.699572 where: bonds (distance) C4'-P energy: -6.161 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -42.220835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.220835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.220835 (E_RNA) where: Base-Base interactions energy: -9.461 where: short stacking energy: -9.461 Base-Backbone interact. energy: -0.096 local terms energy: -32.663696 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -6.838 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -44.516173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.516173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.516173 (E_RNA) where: Base-Base interactions energy: -13.448 where: short stacking energy: -11.670 Base-Backbone interact. energy: -0.031 local terms energy: -31.036549 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -38.155575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.155575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.155575 (E_RNA) where: Base-Base interactions energy: -10.202 where: short stacking energy: -4.461 Base-Backbone interact. energy: 0.224 local terms energy: -28.178408 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -38.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.224804 (E_RNA) where: Base-Base interactions energy: -8.256 where: short stacking energy: -8.256 Base-Backbone interact. energy: -0.069 local terms energy: -29.900703 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -8.399 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -40.303283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.303283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.303283 (E_RNA) where: Base-Base interactions energy: -11.235 where: short stacking energy: -7.283 Base-Backbone interact. energy: -0.100 local terms energy: -28.968466 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: 2.176 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -55.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.416643 (E_RNA) where: Base-Base interactions energy: -15.669 where: short stacking energy: -15.669 Base-Backbone interact. energy: -0.005 local terms energy: -39.743142 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -49.989064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.989064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.989064 (E_RNA) where: Base-Base interactions energy: -11.174 where: short stacking energy: -9.673 Base-Backbone interact. energy: 0.084 local terms energy: -38.898893 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -50.829295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.829295 (E_RNA) where: Base-Base interactions energy: -15.488 where: short stacking energy: -14.688 Base-Backbone interact. energy: -0.018 local terms energy: -35.323648 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -50.595720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.595720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.595720 (E_RNA) where: Base-Base interactions energy: -16.316 where: short stacking energy: -13.343 Base-Backbone interact. energy: -0.959 local terms energy: -33.320401 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -4.886 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -0.838 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -44.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.820838 (E_RNA) where: Base-Base interactions energy: -11.644 where: short stacking energy: -11.644 Base-Backbone interact. energy: -0.059 local terms energy: -33.118284 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -43.093752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.093752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.093752 (E_RNA) where: Base-Base interactions energy: -13.697 where: short stacking energy: -12.177 Base-Backbone interact. energy: -0.184 local terms energy: -29.212909 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -41.583667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.583667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.583667 (E_RNA) where: Base-Base interactions energy: -10.110 where: short stacking energy: -10.110 Base-Backbone interact. energy: -0.039 local terms energy: -31.434718 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -41.072309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.072309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.072309 (E_RNA) where: Base-Base interactions energy: -10.656 where: short stacking energy: -10.656 Base-Backbone interact. energy: -0.114 local terms energy: -30.302395 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -0.648 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -40.463799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.463799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.463799 (E_RNA) where: Base-Base interactions energy: -5.987 where: short stacking energy: -5.987 Base-Backbone interact. energy: -0.148 local terms energy: -34.329013 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -35.625966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.625966 (E_RNA) where: Base-Base interactions energy: -6.696 where: short stacking energy: -5.925 Base-Backbone interact. energy: -0.036 local terms energy: -28.894101 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -51.699229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.699229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.699229 (E_RNA) where: Base-Base interactions energy: -16.924 where: short stacking energy: -16.924 Base-Backbone interact. energy: -0.215 local terms energy: -34.560358 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -8.475 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -1.175 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -51.264543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.264543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.264543 (E_RNA) where: Base-Base interactions energy: -13.174 where: short stacking energy: -13.174 Base-Backbone interact. energy: -0.216 local terms energy: -37.874508 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -49.080235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.080235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.080235 (E_RNA) where: Base-Base interactions energy: -13.904 where: short stacking energy: -11.928 Base-Backbone interact. energy: -0.072 local terms energy: -35.103956 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -8.748 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -47.035177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.035177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.035177 (E_RNA) where: Base-Base interactions energy: -12.050 where: short stacking energy: -9.529 Base-Backbone interact. energy: -0.000 local terms energy: -34.985264 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -45.202087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.202087 (E_RNA) where: Base-Base interactions energy: -9.597 where: short stacking energy: -9.431 Base-Backbone interact. energy: -0.091 local terms energy: -35.514181 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -46.464508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.464508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.464508 (E_RNA) where: Base-Base interactions energy: -16.725 where: short stacking energy: -11.906 Base-Backbone interact. energy: -0.316 local terms energy: -29.424188 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -40.975994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.975994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.975994 (E_RNA) where: Base-Base interactions energy: -9.856 where: short stacking energy: -9.856 Base-Backbone interact. energy: 0.136 local terms energy: -31.256468 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -4.138 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -41.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.159817 (E_RNA) where: Base-Base interactions energy: -7.938 where: short stacking energy: -7.938 Base-Backbone interact. energy: -0.002 local terms energy: -33.219310 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -41.779645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.779645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.779645 (E_RNA) where: Base-Base interactions energy: -12.260 where: short stacking energy: -12.260 Base-Backbone interact. energy: -0.003 local terms energy: -29.516860 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -37.379837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.379837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.379837 (E_RNA) where: Base-Base interactions energy: -9.973 where: short stacking energy: -4.719 Base-Backbone interact. energy: -0.091 local terms energy: -27.316264 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -4.805 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -52.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.369890 (E_RNA) where: Base-Base interactions energy: -9.915 where: short stacking energy: -9.915 Base-Backbone interact. energy: -0.011 local terms energy: -42.444496 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -50.721273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.721273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.721273 (E_RNA) where: Base-Base interactions energy: -15.913 where: short stacking energy: -14.402 Base-Backbone interact. energy: -0.000 local terms energy: -34.807740 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -1.596 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -54.492284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.492284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.492284 (E_RNA) where: Base-Base interactions energy: -13.087 where: short stacking energy: -13.087 Base-Backbone interact. energy: -0.003 local terms energy: -41.401647 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -3.648 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -45.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.602580 (E_RNA) where: Base-Base interactions energy: -9.517 where: short stacking energy: -9.517 Base-Backbone interact. energy: -0.062 local terms energy: -36.023478 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -0.434 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -50.758895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.758895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.758895 (E_RNA) where: Base-Base interactions energy: -16.361 where: short stacking energy: -12.220 Base-Backbone interact. energy: -0.063 local terms energy: -34.335429 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -48.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.584508 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.299 Base-Backbone interact. energy: -0.001 local terms energy: -32.139185 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -3.244 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -42.462167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.462167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.462167 (E_RNA) where: Base-Base interactions energy: -8.001 where: short stacking energy: -8.001 Base-Backbone interact. energy: -0.062 local terms energy: -34.398662 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -41.534000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.534000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.534000 (E_RNA) where: Base-Base interactions energy: -5.737 where: short stacking energy: -3.223 Base-Backbone interact. energy: -0.339 local terms energy: -35.457234 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -3.101 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -45.388616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.388616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.388616 (E_RNA) where: Base-Base interactions energy: -8.359 where: short stacking energy: -8.359 Base-Backbone interact. energy: -0.101 local terms energy: -36.928443 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -39.951082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.951082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.951082 (E_RNA) where: Base-Base interactions energy: -6.742 where: short stacking energy: -6.742 Base-Backbone interact. energy: -0.083 local terms energy: -33.126910 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -6.918 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: 319 Temperature: 0.900000 Total energy: -53.969864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.969864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.969864 (E_RNA) where: Base-Base interactions energy: -16.912 where: short stacking energy: -13.138 Base-Backbone interact. energy: -0.000 local terms energy: -37.058003 where: bonds (distance) C4'-P energy: -7.719 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -6.424 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -48.911558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.911558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.911558 (E_RNA) where: Base-Base interactions energy: -10.757 where: short stacking energy: -9.917 Base-Backbone interact. energy: -0.812 local terms energy: -37.343330 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -9.141 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -52.261063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.261063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.261063 (E_RNA) where: Base-Base interactions energy: -15.513 where: short stacking energy: -14.116 Base-Backbone interact. energy: -0.005 local terms energy: -36.742756 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -47.769295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.769295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.769295 (E_RNA) where: Base-Base interactions energy: -15.644 where: short stacking energy: -13.354 Base-Backbone interact. energy: -0.010 local terms energy: -32.114903 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -42.163956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.163956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.163956 (E_RNA) where: Base-Base interactions energy: -14.329 where: short stacking energy: -9.579 Base-Backbone interact. energy: -0.070 local terms energy: -27.765428 where: bonds (distance) C4'-P energy: -5.500 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -43.661423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.661423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.661423 (E_RNA) where: Base-Base interactions energy: -9.016 where: short stacking energy: -8.801 Base-Backbone interact. energy: -0.727 local terms energy: -33.918238 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -41.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.694955 (E_RNA) where: Base-Base interactions energy: -12.550 where: short stacking energy: -9.982 Base-Backbone interact. energy: -0.164 local terms energy: -28.981217 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -3.198 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -38.619336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.619336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.619336 (E_RNA) where: Base-Base interactions energy: -7.012 where: short stacking energy: -5.575 Base-Backbone interact. energy: -0.094 local terms energy: -31.513260 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -38.783762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.783762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.783762 (E_RNA) where: Base-Base interactions energy: -5.111 where: short stacking energy: -5.111 Base-Backbone interact. energy: -0.370 local terms energy: -33.303280 where: bonds (distance) C4'-P energy: -7.296 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: 0.582 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -36.639945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.639945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.639945 (E_RNA) where: Base-Base interactions energy: -9.650 where: short stacking energy: -5.246 Base-Backbone interact. energy: -0.193 local terms energy: -26.796559 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -6.190 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: 3.305 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -56.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.879933 (E_RNA) where: Base-Base interactions energy: -12.620 where: short stacking energy: -12.620 Base-Backbone interact. energy: -0.000 local terms energy: -44.259521 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -9.427 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -59.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.677103 (E_RNA) where: Base-Base interactions energy: -17.412 where: short stacking energy: -13.083 Base-Backbone interact. energy: -0.000 local terms energy: -42.264513 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -52.343111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.343111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.343111 (E_RNA) where: Base-Base interactions energy: -14.534 where: short stacking energy: -14.534 Base-Backbone interact. energy: -0.111 local terms energy: -37.697916 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -51.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.470140 (E_RNA) where: Base-Base interactions energy: -15.817 where: short stacking energy: -14.224 Base-Backbone interact. energy: -0.808 local terms energy: -34.845669 where: bonds (distance) C4'-P energy: -6.373 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -45.563536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.563536 (E_RNA) where: Base-Base interactions energy: -13.166 where: short stacking energy: -11.113 Base-Backbone interact. energy: -0.243 local terms energy: -32.154258 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -8.031 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -41.898127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.898127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.898127 (E_RNA) where: Base-Base interactions energy: -8.598 where: short stacking energy: -8.598 Base-Backbone interact. energy: -0.105 local terms energy: -33.196063 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -45.281364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.281364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.281364 (E_RNA) where: Base-Base interactions energy: -9.982 where: short stacking energy: -9.982 Base-Backbone interact. energy: -0.037 local terms energy: -35.262549 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: 1.128 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -40.847569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.847569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.847569 (E_RNA) where: Base-Base interactions energy: -9.748 where: short stacking energy: -8.969 Base-Backbone interact. energy: -0.006 local terms energy: -31.093142 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -4.627 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -39.861438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.861438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.861438 (E_RNA) where: Base-Base interactions energy: -8.365 where: short stacking energy: -8.365 Base-Backbone interact. energy: -0.024 local terms energy: -31.472716 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -6.367 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -37.415302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.415302 (E_RNA) where: Base-Base interactions energy: -5.814 where: short stacking energy: -3.341 Base-Backbone interact. energy: -0.154 local terms energy: -31.447102 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -51.803724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.803724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.803724 (E_RNA) where: Base-Base interactions energy: -13.018 where: short stacking energy: -13.018 Base-Backbone interact. energy: -0.100 local terms energy: -38.685458 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -55.467519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.467519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.467519 (E_RNA) where: Base-Base interactions energy: -17.862 where: short stacking energy: -11.846 Base-Backbone interact. energy: -1.016 local terms energy: -36.588788 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.334 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -8.102 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -51.129766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.129766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.129766 (E_RNA) where: Base-Base interactions energy: -13.470 where: short stacking energy: -13.470 Base-Backbone interact. energy: -0.015 local terms energy: -37.644090 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -52.584905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.584905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.584905 (E_RNA) where: Base-Base interactions energy: -16.671 where: short stacking energy: -11.666 Base-Backbone interact. energy: -0.791 local terms energy: -35.123072 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -44.121638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.121638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.121638 (E_RNA) where: Base-Base interactions energy: -9.186 where: short stacking energy: -6.548 Base-Backbone interact. energy: -0.121 local terms energy: -34.814400 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -41.538361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.538361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.538361 (E_RNA) where: Base-Base interactions energy: -9.432 where: short stacking energy: -7.997 Base-Backbone interact. energy: -0.054 local terms energy: -32.052661 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -7.195 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -44.496161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.496161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.496161 (E_RNA) where: Base-Base interactions energy: -11.351 where: short stacking energy: -10.204 Base-Backbone interact. energy: -0.084 local terms energy: -33.061529 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -4.978 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -40.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.582541 (E_RNA) where: Base-Base interactions energy: -5.076 where: short stacking energy: -5.076 Base-Backbone interact. energy: -0.002 local terms energy: -35.504651 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -39.557755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.557755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.557755 (E_RNA) where: Base-Base interactions energy: -9.561 where: short stacking energy: -9.463 Base-Backbone interact. energy: -0.107 local terms energy: -29.889840 where: bonds (distance) C4'-P energy: -5.867 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: 0.913 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -41.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.223703 (E_RNA) where: Base-Base interactions energy: -10.982 where: short stacking energy: -8.951 Base-Backbone interact. energy: -0.090 local terms energy: -30.151744 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -6.528 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: 1.109 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -53.866891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.866891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.866891 (E_RNA) where: Base-Base interactions energy: -14.977 where: short stacking energy: -12.873 Base-Backbone interact. energy: -1.044 local terms energy: -37.846266 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -55.158864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.158864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.158864 (E_RNA) where: Base-Base interactions energy: -15.611 where: short stacking energy: -15.611 Base-Backbone interact. energy: -0.000 local terms energy: -39.547611 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -52.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.494817 (E_RNA) where: Base-Base interactions energy: -17.078 where: short stacking energy: -17.078 Base-Backbone interact. energy: -0.099 local terms energy: -35.317139 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -44.372119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.372119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.372119 (E_RNA) where: Base-Base interactions energy: -10.512 where: short stacking energy: -7.440 Base-Backbone interact. energy: -0.121 local terms energy: -33.739516 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -44.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.788079 (E_RNA) where: Base-Base interactions energy: -7.676 where: short stacking energy: -8.576 Base-Backbone interact. energy: -0.013 local terms energy: -37.099229 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -8.136 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -47.560315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.560315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.560315 (E_RNA) where: Base-Base interactions energy: -13.968 where: short stacking energy: -10.935 Base-Backbone interact. energy: -0.665 local terms energy: -32.926944 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -42.994133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.994133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.994133 (E_RNA) where: Base-Base interactions energy: -13.416 where: short stacking energy: -11.245 Base-Backbone interact. energy: -0.010 local terms energy: -29.568412 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: 0.897 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -41.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.074700 (E_RNA) where: Base-Base interactions energy: -5.844 where: short stacking energy: -4.573 Base-Backbone interact. energy: -0.538 local terms energy: -34.692526 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -2.101 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -43.391611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.391611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.391611 (E_RNA) where: Base-Base interactions energy: -13.291 where: short stacking energy: -12.489 Base-Backbone interact. energy: -0.008 local terms energy: -30.091972 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -6.311 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -36.480411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.480411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.480411 (E_RNA) where: Base-Base interactions energy: -4.106 where: short stacking energy: -4.106 Base-Backbone interact. energy: -0.130 local terms energy: -32.243924 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -54.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.855975 (E_RNA) where: Base-Base interactions energy: -16.197 where: short stacking energy: -16.197 Base-Backbone interact. energy: 0.970 local terms energy: -39.629497 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -53.499341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.499341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.499341 (E_RNA) where: Base-Base interactions energy: -17.764 where: short stacking energy: -13.046 Base-Backbone interact. energy: -0.053 local terms energy: -35.682089 where: bonds (distance) C4'-P energy: -7.801 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -6.515 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -53.190706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.190706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.190706 (E_RNA) where: Base-Base interactions energy: -16.643 where: short stacking energy: -16.643 Base-Backbone interact. energy: -0.002 local terms energy: -36.545951 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -42.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.737718 (E_RNA) where: Base-Base interactions energy: -7.883 where: short stacking energy: -7.883 Base-Backbone interact. energy: -0.044 local terms energy: -34.811191 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -5.969 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -45.304026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.304026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.304026 (E_RNA) where: Base-Base interactions energy: -13.630 where: short stacking energy: -9.960 Base-Backbone interact. energy: -0.004 local terms energy: -31.670418 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -5.253 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -44.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.275225 (E_RNA) where: Base-Base interactions energy: -10.979 where: short stacking energy: -10.979 Base-Backbone interact. energy: -0.580 local terms energy: -32.716651 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -43.495640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.495640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.495640 (E_RNA) where: Base-Base interactions energy: -11.056 where: short stacking energy: -9.660 Base-Backbone interact. energy: -0.109 local terms energy: -32.330811 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -39.960970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.960970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.960970 (E_RNA) where: Base-Base interactions energy: -2.163 where: short stacking energy: -2.163 Base-Backbone interact. energy: 0.085 local terms energy: -37.883678 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -44.746593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.746593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.746593 (E_RNA) where: Base-Base interactions energy: -13.063 where: short stacking energy: -12.972 Base-Backbone interact. energy: -0.075 local terms energy: -31.608393 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -1.712 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -40.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.952759 (E_RNA) where: Base-Base interactions energy: -7.607 where: short stacking energy: -7.607 Base-Backbone interact. energy: -0.100 local terms energy: -33.245434 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -51.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.556594 (E_RNA) where: Base-Base interactions energy: -11.734 where: short stacking energy: -9.556 Base-Backbone interact. energy: -0.002 local terms energy: -39.820559 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -47.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.059926 (E_RNA) where: Base-Base interactions energy: -10.184 where: short stacking energy: -10.184 Base-Backbone interact. energy: -0.082 local terms energy: -36.794718 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -50.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.065212 (E_RNA) where: Base-Base interactions energy: -15.826 where: short stacking energy: -11.816 Base-Backbone interact. energy: -0.130 local terms energy: -34.108751 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -6.664 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -47.633174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.633174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.633174 (E_RNA) where: Base-Base interactions energy: -18.058 where: short stacking energy: -11.140 Base-Backbone interact. energy: -0.085 local terms energy: -29.489830 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: 1.231 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -50.538810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.538810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.538810 (E_RNA) where: Base-Base interactions energy: -14.825 where: short stacking energy: -15.225 Base-Backbone interact. energy: -0.021 local terms energy: -35.692846 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -43.989332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.989332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.989332 (E_RNA) where: Base-Base interactions energy: -14.589 where: short stacking energy: -12.002 Base-Backbone interact. energy: 2.321 local terms energy: -31.721474 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -7.537 flat angles C4'-P-C4' energy: -5.562 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -41.082926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.082926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.082926 (E_RNA) where: Base-Base interactions energy: -12.476 where: short stacking energy: -12.476 Base-Backbone interact. energy: -0.088 local terms energy: -28.518453 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -42.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.203467 (E_RNA) where: Base-Base interactions energy: -10.046 where: short stacking energy: -10.046 Base-Backbone interact. energy: -0.157 local terms energy: -32.000639 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -4.883 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -39.533885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.533885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.533885 (E_RNA) where: Base-Base interactions energy: -9.019 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.334 local terms energy: -30.181203 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -5.658 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: 1.624 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -45.096361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.096361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.096361 (E_RNA) where: Base-Base interactions energy: -12.509 where: short stacking energy: -7.760 Base-Backbone interact. energy: -0.182 local terms energy: -32.405561 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -56.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.938488 (E_RNA) where: Base-Base interactions energy: -15.513 where: short stacking energy: -11.295 Base-Backbone interact. energy: -0.025 local terms energy: -41.400258 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -6.267 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -49.123117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.123117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.123117 (E_RNA) where: Base-Base interactions energy: -10.052 where: short stacking energy: -10.052 Base-Backbone interact. energy: -0.001 local terms energy: -39.070469 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -49.565400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.565400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.565400 (E_RNA) where: Base-Base interactions energy: -14.256 where: short stacking energy: -10.237 Base-Backbone interact. energy: -0.211 local terms energy: -35.098181 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -52.485559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.485559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.485559 (E_RNA) where: Base-Base interactions energy: -15.363 where: short stacking energy: -15.145 Base-Backbone interact. energy: -0.722 local terms energy: -36.400691 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -43.608546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.608546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.608546 (E_RNA) where: Base-Base interactions energy: -10.337 where: short stacking energy: -8.754 Base-Backbone interact. energy: -0.037 local terms energy: -33.234153 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -37.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.389122 (E_RNA) where: Base-Base interactions energy: -8.771 where: short stacking energy: -8.771 Base-Backbone interact. energy: -0.106 local terms energy: -28.512431 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -2.966 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: 0.599 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -41.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.543146 (E_RNA) where: Base-Base interactions energy: -11.022 where: short stacking energy: -11.022 Base-Backbone interact. energy: -0.212 local terms energy: -30.309109 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -41.769411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.769411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.769411 (E_RNA) where: Base-Base interactions energy: -11.029 where: short stacking energy: -11.029 Base-Backbone interact. energy: 0.942 local terms energy: -31.682706 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -0.125 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: 325 Temperature: 1.300000 Total energy: -39.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.798107 (E_RNA) where: Base-Base interactions energy: -9.193 where: short stacking energy: -9.193 Base-Backbone interact. energy: -0.246 local terms energy: -30.358455 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -39.093262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.093262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.093262 (E_RNA) where: Base-Base interactions energy: -13.207 where: short stacking energy: -11.224 Base-Backbone interact. energy: -0.128 local terms energy: -25.758066 where: bonds (distance) C4'-P energy: -6.096 bonds (distance) P-C4' energy: -6.481 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -56.521725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.521725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.521725 (E_RNA) where: Base-Base interactions energy: -16.550 where: short stacking energy: -16.550 Base-Backbone interact. energy: -0.000 local terms energy: -39.971290 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -7.708 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -55.739094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.739094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.739094 (E_RNA) where: Base-Base interactions energy: -17.577 where: short stacking energy: -17.577 Base-Backbone interact. energy: -0.090 local terms energy: -38.071565 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -4.538 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -54.544661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.544661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.544661 (E_RNA) where: Base-Base interactions energy: -18.318 where: short stacking energy: -16.523 Base-Backbone interact. energy: -0.162 local terms energy: -36.064624 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -5.861 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -54.945531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.945531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.945531 (E_RNA) where: Base-Base interactions energy: -16.540 where: short stacking energy: -14.845 Base-Backbone interact. energy: -0.010 local terms energy: -38.394999 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -46.203255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.203255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.203255 (E_RNA) where: Base-Base interactions energy: -10.834 where: short stacking energy: -10.327 Base-Backbone interact. energy: -0.916 local terms energy: -34.453866 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -0.012 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: 326 Temperature: 1.150000 Total energy: -41.605884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.605884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.605884 (E_RNA) where: Base-Base interactions energy: -4.187 where: short stacking energy: -4.187 Base-Backbone interact. energy: -0.077 local terms energy: -37.342036 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -41.886443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.886443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.886443 (E_RNA) where: Base-Base interactions energy: -11.873 where: short stacking energy: -9.889 Base-Backbone interact. energy: -0.022 local terms energy: -29.992291 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -6.325 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -41.191019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.191019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.191019 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.406 Base-Backbone interact. energy: -0.041 local terms energy: -34.970547 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -7.254 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -47.049205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.049205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.049205 (E_RNA) where: Base-Base interactions energy: -15.898 where: short stacking energy: -9.224 Base-Backbone interact. energy: -0.136 local terms energy: -31.016152 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -34.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.569602 (E_RNA) where: Base-Base interactions energy: -7.398 where: short stacking energy: -3.692 Base-Backbone interact. energy: -0.027 local terms energy: -27.144339 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -1.616 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -54.377249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.377249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.377249 (E_RNA) where: Base-Base interactions energy: -14.919 where: short stacking energy: -14.919 Base-Backbone interact. energy: -0.003 local terms energy: -39.455516 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -5.658 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -54.234897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.234897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.234897 (E_RNA) where: Base-Base interactions energy: -14.116 where: short stacking energy: -10.525 Base-Backbone interact. energy: -0.978 local terms energy: -39.141604 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -57.921599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.921599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.921599 (E_RNA) where: Base-Base interactions energy: -20.782 where: short stacking energy: -15.776 Base-Backbone interact. energy: -0.203 local terms energy: -36.936719 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -1.441 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -47.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.553922 (E_RNA) where: Base-Base interactions energy: -12.660 where: short stacking energy: -8.674 Base-Backbone interact. energy: -0.152 local terms energy: -34.741672 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: 0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -43.690430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.690430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.690430 (E_RNA) where: Base-Base interactions energy: -11.957 where: short stacking energy: -11.957 Base-Backbone interact. energy: 1.060 local terms energy: -32.793675 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -51.154103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.154103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.154103 (E_RNA) where: Base-Base interactions energy: -12.263 where: short stacking energy: -12.263 Base-Backbone interact. energy: -0.001 local terms energy: -38.890437 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -45.283432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.283432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.283432 (E_RNA) where: Base-Base interactions energy: -11.164 where: short stacking energy: -10.762 Base-Backbone interact. energy: -0.059 local terms energy: -34.059578 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -8.237 flat angles P-C4'-P energy: -4.149 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: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -46.026346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.026346 (E_RNA) where: Base-Base interactions energy: -17.865 where: short stacking energy: -15.872 Base-Backbone interact. energy: -0.025 local terms energy: -28.135724 where: bonds (distance) C4'-P energy: -4.746 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -4.699 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -39.624978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.624978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.624978 (E_RNA) where: Base-Base interactions energy: -10.422 where: short stacking energy: -10.422 Base-Backbone interact. energy: -0.133 local terms energy: -29.070177 where: bonds (distance) C4'-P energy: -5.508 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -39.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.059063 (E_RNA) where: Base-Base interactions energy: -8.709 where: short stacking energy: -7.038 Base-Backbone interact. energy: -0.114 local terms energy: -30.235518 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -58.245495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.245495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.245495 (E_RNA) where: Base-Base interactions energy: -19.543 where: short stacking energy: -16.002 Base-Backbone interact. energy: -0.062 local terms energy: -38.640623 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -46.216116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.216116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.216116 (E_RNA) where: Base-Base interactions energy: -10.988 where: short stacking energy: -10.988 Base-Backbone interact. energy: 0.090 local terms energy: -35.318287 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -8.166 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -3.219 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -50.684503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.684503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.684503 (E_RNA) where: Base-Base interactions energy: -15.558 where: short stacking energy: -14.563 Base-Backbone interact. energy: -0.033 local terms energy: -35.093148 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -50.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.803975 (E_RNA) where: Base-Base interactions energy: -14.493 where: short stacking energy: -14.493 Base-Backbone interact. energy: -0.040 local terms energy: -36.270994 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -48.738003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.738003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.738003 (E_RNA) where: Base-Base interactions energy: -20.799 where: short stacking energy: -13.131 Base-Backbone interact. energy: -0.064 local terms energy: -27.875333 where: bonds (distance) C4'-P energy: -7.210 bonds (distance) P-C4' energy: -8.732 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -47.594923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.594923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.594923 (E_RNA) where: Base-Base interactions energy: -14.550 where: short stacking energy: -14.550 Base-Backbone interact. energy: -0.004 local terms energy: -33.041671 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -46.715478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.715478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.715478 (E_RNA) where: Base-Base interactions energy: -9.403 where: short stacking energy: -9.403 Base-Backbone interact. energy: -0.053 local terms energy: -37.259612 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -2.805 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -40.867336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.867336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.867336 (E_RNA) where: Base-Base interactions energy: -7.686 where: short stacking energy: -5.605 Base-Backbone interact. energy: 0.187 local terms energy: -33.368814 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -42.478803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.478803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.478803 (E_RNA) where: Base-Base interactions energy: -8.776 where: short stacking energy: -8.776 Base-Backbone interact. energy: -0.059 local terms energy: -33.643543 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -35.552789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.552789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.552789 (E_RNA) where: Base-Base interactions energy: -9.200 where: short stacking energy: -4.655 Base-Backbone interact. energy: 0.119 local terms energy: -26.471889 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -5.929 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -7.800 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: 329 Temperature: 0.900000 Total energy: -52.475564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.475564 (E_RNA) where: Base-Base interactions energy: -16.659 where: short stacking energy: -10.540 Base-Backbone interact. energy: 0.004 local terms energy: -35.820423 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -53.373237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.373237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.373237 (E_RNA) where: Base-Base interactions energy: -15.991 where: short stacking energy: -15.991 Base-Backbone interact. energy: -0.000 local terms energy: -37.381889 where: bonds (distance) C4'-P energy: -7.313 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -51.978866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.978866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.978866 (E_RNA) where: Base-Base interactions energy: -14.354 where: short stacking energy: -14.354 Base-Backbone interact. energy: -0.001 local terms energy: -37.623714 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -46.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.576450 (E_RNA) where: Base-Base interactions energy: -14.395 where: short stacking energy: -14.395 Base-Backbone interact. energy: 0.387 local terms energy: -32.568586 where: bonds (distance) C4'-P energy: -8.154 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -45.104592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.104592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.104592 (E_RNA) where: Base-Base interactions energy: -9.643 where: short stacking energy: -9.643 Base-Backbone interact. energy: -0.095 local terms energy: -35.366902 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -45.261001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.261001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.261001 (E_RNA) where: Base-Base interactions energy: -13.183 where: short stacking energy: -11.195 Base-Backbone interact. energy: -0.101 local terms energy: -31.977372 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: 0.400 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -45.957275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.957275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.957275 (E_RNA) where: Base-Base interactions energy: -14.138 where: short stacking energy: -14.138 Base-Backbone interact. energy: -0.009 local terms energy: -31.809840 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -4.847 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -40.293438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.293438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.293438 (E_RNA) where: Base-Base interactions energy: -9.871 where: short stacking energy: -9.871 Base-Backbone interact. energy: -0.172 local terms energy: -30.250499 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -37.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.715109 (E_RNA) where: Base-Base interactions energy: -12.406 where: short stacking energy: -12.127 Base-Backbone interact. energy: -0.164 local terms energy: -25.145664 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -8.502 flat angles C4'-P-C4' energy: -1.231 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -38.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.294168 (E_RNA) where: Base-Base interactions energy: -5.256 where: short stacking energy: -5.256 Base-Backbone interact. energy: -0.244 local terms energy: -32.794523 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -53.885578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.885578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.885578 (E_RNA) where: Base-Base interactions energy: -17.092 where: short stacking energy: -16.258 Base-Backbone interact. energy: -0.237 local terms energy: -36.557003 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -49.534563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.534563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.534563 (E_RNA) where: Base-Base interactions energy: -14.984 where: short stacking energy: -9.727 Base-Backbone interact. energy: -0.059 local terms energy: -34.492102 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -48.287743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.287743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.287743 (E_RNA) where: Base-Base interactions energy: -14.818 where: short stacking energy: -11.512 Base-Backbone interact. energy: -0.170 local terms energy: -33.300190 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -46.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.961380 (E_RNA) where: Base-Base interactions energy: -18.961 where: short stacking energy: -8.720 Base-Backbone interact. energy: -0.078 local terms energy: -27.921947 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -5.996 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -43.530515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.530515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.530515 (E_RNA) where: Base-Base interactions energy: -18.319 where: short stacking energy: -14.023 Base-Backbone interact. energy: -0.067 local terms energy: -25.144658 where: bonds (distance) C4'-P energy: -5.127 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -1.029 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -41.661633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.661633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.661633 (E_RNA) where: Base-Base interactions energy: -12.163 where: short stacking energy: -10.995 Base-Backbone interact. energy: -0.146 local terms energy: -29.352939 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -4.849 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -43.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.954882 (E_RNA) where: Base-Base interactions energy: -14.682 where: short stacking energy: -12.486 Base-Backbone interact. energy: -0.026 local terms energy: -29.246289 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -6.663 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -42.876565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.876565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.876565 (E_RNA) where: Base-Base interactions energy: -9.393 where: short stacking energy: -8.431 Base-Backbone interact. energy: -0.760 local terms energy: -32.724029 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -40.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.593785 (E_RNA) where: Base-Base interactions energy: -5.671 where: short stacking energy: -5.671 Base-Backbone interact. energy: -0.387 local terms energy: -34.535812 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -2.633 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -40.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.882017 (E_RNA) where: Base-Base interactions energy: -10.469 where: short stacking energy: -10.090 Base-Backbone interact. energy: 1.313 local terms energy: -31.726023 where: bonds (distance) C4'-P energy: -6.223 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -3.128 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -55.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.082901 (E_RNA) where: Base-Base interactions energy: -17.195 where: short stacking energy: -15.407 Base-Backbone interact. energy: 0.112 local terms energy: -37.999498 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -47.465156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.465156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.465156 (E_RNA) where: Base-Base interactions energy: -9.680 where: short stacking energy: -4.998 Base-Backbone interact. energy: -0.311 local terms energy: -37.474028 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -46.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.371000 (E_RNA) where: Base-Base interactions energy: -14.947 where: short stacking energy: -12.293 Base-Backbone interact. energy: -0.014 local terms energy: -31.409560 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -0.642 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -46.974554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.974554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.974554 (E_RNA) where: Base-Base interactions energy: -12.750 where: short stacking energy: -12.563 Base-Backbone interact. energy: -0.978 local terms energy: -33.247185 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -6.246 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -49.230750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.230750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.230750 (E_RNA) where: Base-Base interactions energy: -9.747 where: short stacking energy: -9.747 Base-Backbone interact. energy: -0.033 local terms energy: -39.450740 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -6.745 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -44.447202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.447202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.447202 (E_RNA) where: Base-Base interactions energy: -11.355 where: short stacking energy: -9.342 Base-Backbone interact. energy: -0.326 local terms energy: -32.766497 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -42.478461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.478461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.478461 (E_RNA) where: Base-Base interactions energy: -12.774 where: short stacking energy: -10.141 Base-Backbone interact. energy: -0.011 local terms energy: -29.693988 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -40.945922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.945922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.945922 (E_RNA) where: Base-Base interactions energy: -8.376 where: short stacking energy: -8.376 Base-Backbone interact. energy: 0.069 local terms energy: -32.638759 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -0.407 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -42.089064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.089064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.089064 (E_RNA) where: Base-Base interactions energy: -6.862 where: short stacking energy: -4.789 Base-Backbone interact. energy: -0.126 local terms energy: -35.101091 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -5.480 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -41.464972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.464972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.464972 (E_RNA) where: Base-Base interactions energy: -13.370 where: short stacking energy: -11.512 Base-Backbone interact. energy: -0.068 local terms energy: -28.027101 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -8.877 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -1.818 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -55.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.250880 (E_RNA) where: Base-Base interactions energy: -13.473 where: short stacking energy: -13.473 Base-Backbone interact. energy: -0.075 local terms energy: -41.703124 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -54.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.765360 (E_RNA) where: Base-Base interactions energy: -16.895 where: short stacking energy: -13.801 Base-Backbone interact. energy: -0.322 local terms energy: -37.548680 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -51.646069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.646069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.646069 (E_RNA) where: Base-Base interactions energy: -16.513 where: short stacking energy: -12.981 Base-Backbone interact. energy: -0.010 local terms energy: -35.123348 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -3.188 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: 332 Temperature: 1.050000 Total energy: -49.973396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.973396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.973396 (E_RNA) where: Base-Base interactions energy: -16.667 where: short stacking energy: -13.628 Base-Backbone interact. energy: -0.063 local terms energy: -33.242812 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -45.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.986018 (E_RNA) where: Base-Base interactions energy: -12.915 where: short stacking energy: -12.074 Base-Backbone interact. energy: -0.045 local terms energy: -33.025993 where: bonds (distance) C4'-P energy: -6.567 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -1.818 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: 332 Temperature: 1.150000 Total energy: -42.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.672289 (E_RNA) where: Base-Base interactions energy: -9.323 where: short stacking energy: -9.719 Base-Backbone interact. energy: -1.200 local terms energy: -32.150060 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -1.142 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: 332 Temperature: 1.200000 Total energy: -43.876030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.876030 (E_RNA) where: Base-Base interactions energy: -11.533 where: short stacking energy: -11.014 Base-Backbone interact. energy: -0.000 local terms energy: -32.343092 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -0.306 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -40.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.866871 (E_RNA) where: Base-Base interactions energy: -3.854 where: short stacking energy: -4.654 Base-Backbone interact. energy: -0.767 local terms energy: -36.246484 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -2.687 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -40.313890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.313890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.313890 (E_RNA) where: Base-Base interactions energy: -12.804 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.073 local terms energy: -27.436808 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -7.198 flat angles P-C4'-P energy: -1.590 tors. eta vs tors. theta energy: -3.151 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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -37.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.127187 (E_RNA) where: Base-Base interactions energy: -6.886 where: short stacking energy: -6.886 Base-Backbone interact. energy: -0.015 local terms energy: -30.226103 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -59.806149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.806149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.806149 (E_RNA) where: Base-Base interactions energy: -22.760 where: short stacking energy: -14.092 Base-Backbone interact. energy: -0.072 local terms energy: -36.973853 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -4.835 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -53.906684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.906684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.906684 (E_RNA) where: Base-Base interactions energy: -19.275 where: short stacking energy: -15.056 Base-Backbone interact. energy: -0.151 local terms energy: -34.480227 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -0.717 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -55.155482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.155482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.155482 (E_RNA) where: Base-Base interactions energy: -17.892 where: short stacking energy: -13.665 Base-Backbone interact. energy: -0.958 local terms energy: -36.305212 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -54.719202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.719202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.719202 (E_RNA) where: Base-Base interactions energy: -17.477 where: short stacking energy: -16.605 Base-Backbone interact. energy: -0.097 local terms energy: -37.144767 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -4.970 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -45.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.953886 (E_RNA) where: Base-Base interactions energy: -11.145 where: short stacking energy: -9.204 Base-Backbone interact. energy: -0.038 local terms energy: -34.770867 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.085 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -2.252 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -46.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.358678 (E_RNA) where: Base-Base interactions energy: -13.011 where: short stacking energy: -11.411 Base-Backbone interact. energy: -0.116 local terms energy: -33.231623 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.581 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -39.930012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.930012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.930012 (E_RNA) where: Base-Base interactions energy: -6.094 where: short stacking energy: -6.094 Base-Backbone interact. energy: -0.738 local terms energy: -33.097199 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -7.640 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -37.196158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.196158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.196158 (E_RNA) where: Base-Base interactions energy: -9.157 where: short stacking energy: -9.157 Base-Backbone interact. energy: -0.001 local terms energy: -28.038647 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -0.455 tors. eta vs tors. theta energy: -0.391 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -48.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.451017 (E_RNA) where: Base-Base interactions energy: -17.337 where: short stacking energy: -6.417 Base-Backbone interact. energy: -0.128 local terms energy: -30.986184 where: bonds (distance) C4'-P energy: -6.220 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -1.706 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -37.880263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.880263 (E_RNA) where: Base-Base interactions energy: -7.654 where: short stacking energy: -7.654 Base-Backbone interact. energy: -0.010 local terms energy: -30.216001 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -4.944 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -52.939170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.939170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.939170 (E_RNA) where: Base-Base interactions energy: -12.473 where: short stacking energy: -12.473 Base-Backbone interact. energy: -0.014 local terms energy: -40.452171 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -56.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.713095 (E_RNA) where: Base-Base interactions energy: -20.277 where: short stacking energy: -14.835 Base-Backbone interact. energy: 0.223 local terms energy: -36.658517 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -51.405172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.405172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.405172 (E_RNA) where: Base-Base interactions energy: -17.555 where: short stacking energy: -14.496 Base-Backbone interact. energy: -0.186 local terms energy: -33.664807 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -45.925037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.925037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.925037 (E_RNA) where: Base-Base interactions energy: -16.052 where: short stacking energy: -12.931 Base-Backbone interact. energy: 1.769 local terms energy: -31.642396 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: 0.728 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -44.964178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.964178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.964178 (E_RNA) where: Base-Base interactions energy: -14.958 where: short stacking energy: -14.958 Base-Backbone interact. energy: -0.004 local terms energy: -30.002073 where: bonds (distance) C4'-P energy: -5.322 bonds (distance) P-C4' energy: -8.043 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -6.862 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -40.871060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.871060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.871060 (E_RNA) where: Base-Base interactions energy: -3.917 where: short stacking energy: -3.812 Base-Backbone interact. energy: -0.006 local terms energy: -36.948390 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -40.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.029284 (E_RNA) where: Base-Base interactions energy: -7.907 where: short stacking energy: -7.252 Base-Backbone interact. energy: 0.738 local terms energy: -32.859626 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -1.904 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -42.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.506337 (E_RNA) where: Base-Base interactions energy: -10.873 where: short stacking energy: -10.814 Base-Backbone interact. energy: -0.199 local terms energy: -31.434263 where: bonds (distance) C4'-P energy: -6.245 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -39.840547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.840547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.840547 (E_RNA) where: Base-Base interactions energy: -9.988 where: short stacking energy: -9.988 Base-Backbone interact. energy: -0.001 local terms energy: -29.851813 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -1.018 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -41.065548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.065548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.065548 (E_RNA) where: Base-Base interactions energy: -11.488 where: short stacking energy: -9.328 Base-Backbone interact. energy: -0.119 local terms energy: -29.458654 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -54.522707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.522707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.522707 (E_RNA) where: Base-Base interactions energy: -16.810 where: short stacking energy: -16.810 Base-Backbone interact. energy: -0.111 local terms energy: -37.601903 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -53.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.158516 (E_RNA) where: Base-Base interactions energy: -15.611 where: short stacking energy: -14.739 Base-Backbone interact. energy: -0.225 local terms energy: -37.323255 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -51.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.859289 (E_RNA) where: Base-Base interactions energy: -16.576 where: short stacking energy: -13.788 Base-Backbone interact. energy: -0.015 local terms energy: -35.267649 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -6.053 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -50.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.913791 (E_RNA) where: Base-Base interactions energy: -11.859 where: short stacking energy: -11.859 Base-Backbone interact. energy: -0.008 local terms energy: -39.047342 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -46.277742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.277742 (E_RNA) where: Base-Base interactions energy: -12.862 where: short stacking energy: -8.067 Base-Backbone interact. energy: -0.748 local terms energy: -32.667931 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -42.375845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.375845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.375845 (E_RNA) where: Base-Base interactions energy: -11.682 where: short stacking energy: -8.985 Base-Backbone interact. energy: -0.284 local terms energy: -30.409332 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -44.931840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.931840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.931840 (E_RNA) where: Base-Base interactions energy: -13.578 where: short stacking energy: -10.615 Base-Backbone interact. energy: -0.027 local terms energy: -31.327116 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -7.200 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -36.541720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.541720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.541720 (E_RNA) where: Base-Base interactions energy: -10.605 where: short stacking energy: -10.605 Base-Backbone interact. energy: -0.128 local terms energy: -25.809124 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -4.528 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -39.862585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.862585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.862585 (E_RNA) where: Base-Base interactions energy: -6.234 where: short stacking energy: -6.234 Base-Backbone interact. energy: -0.030 local terms energy: -33.598901 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -41.778398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.778398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.778398 (E_RNA) where: Base-Base interactions energy: -12.489 where: short stacking energy: -9.055 Base-Backbone interact. energy: -0.142 local terms energy: -29.148041 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -56.664582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.664582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.664582 (E_RNA) where: Base-Base interactions energy: -17.808 where: short stacking energy: -16.844 Base-Backbone interact. energy: -0.052 local terms energy: -38.804869 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -50.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.284992 (E_RNA) where: Base-Base interactions energy: -11.363 where: short stacking energy: -11.363 Base-Backbone interact. energy: -0.288 local terms energy: -38.634205 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -50.041118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.041118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.041118 (E_RNA) where: Base-Base interactions energy: -17.514 where: short stacking energy: -16.049 Base-Backbone interact. energy: -0.022 local terms energy: -32.505064 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -46.652489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.652489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.652489 (E_RNA) where: Base-Base interactions energy: -9.463 where: short stacking energy: -9.463 Base-Backbone interact. energy: -0.081 local terms energy: -37.108470 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -53.123201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.123201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.123201 (E_RNA) where: Base-Base interactions energy: -19.712 where: short stacking energy: -15.428 Base-Backbone interact. energy: -0.133 local terms energy: -33.278057 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -5.034 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -48.517368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.517368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.517368 (E_RNA) where: Base-Base interactions energy: -13.680 where: short stacking energy: -13.680 Base-Backbone interact. energy: -0.001 local terms energy: -34.836899 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -50.740874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.740874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.740874 (E_RNA) where: Base-Base interactions energy: -15.666 where: short stacking energy: -13.937 Base-Backbone interact. energy: -0.594 local terms energy: -34.480532 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -8.591 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -40.022372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.022372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.022372 (E_RNA) where: Base-Base interactions energy: -7.636 where: short stacking energy: -7.636 Base-Backbone interact. energy: -0.004 local terms energy: -32.382761 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -8.723 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -43.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.379477 (E_RNA) where: Base-Base interactions energy: -6.594 where: short stacking energy: -6.594 Base-Backbone interact. energy: -0.246 local terms energy: -36.540264 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -40.664937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.664937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.664937 (E_RNA) where: Base-Base interactions energy: -15.761 where: short stacking energy: -13.267 Base-Backbone interact. energy: -0.102 local terms energy: -24.802037 where: bonds (distance) C4'-P energy: -5.400 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -50.794824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.794824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.794824 (E_RNA) where: Base-Base interactions energy: -17.316 where: short stacking energy: -12.921 Base-Backbone interact. energy: -0.101 local terms energy: -33.377925 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -0.858 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -55.676888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.676888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.676888 (E_RNA) where: Base-Base interactions energy: -16.550 where: short stacking energy: -16.550 Base-Backbone interact. energy: -0.025 local terms energy: -39.102475 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -48.529391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.529391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.529391 (E_RNA) where: Base-Base interactions energy: -13.221 where: short stacking energy: -13.221 Base-Backbone interact. energy: -0.018 local terms energy: -35.289901 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -44.313074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.313074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.313074 (E_RNA) where: Base-Base interactions energy: -7.215 where: short stacking energy: -7.215 Base-Backbone interact. energy: -0.075 local terms energy: -37.023204 where: bonds (distance) C4'-P energy: -8.202 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -47.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.064165 (E_RNA) where: Base-Base interactions energy: -12.766 where: short stacking energy: -12.124 Base-Backbone interact. energy: -0.089 local terms energy: -34.208763 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -48.596942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.596942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.596942 (E_RNA) where: Base-Base interactions energy: -16.016 where: short stacking energy: -15.584 Base-Backbone interact. energy: -0.135 local terms energy: -32.445905 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: 2.118 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -45.909827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.909827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.909827 (E_RNA) where: Base-Base interactions energy: -10.864 where: short stacking energy: -9.115 Base-Backbone interact. energy: -0.434 local terms energy: -34.611410 where: bonds (distance) C4'-P energy: -4.770 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -40.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.117896 (E_RNA) where: Base-Base interactions energy: -10.561 where: short stacking energy: -10.561 Base-Backbone interact. energy: -0.115 local terms energy: -29.441626 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -6.581 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -37.330949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.330949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.330949 (E_RNA) where: Base-Base interactions energy: -4.502 where: short stacking energy: -4.397 Base-Backbone interact. energy: -0.150 local terms energy: -32.679436 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: 1.457 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -41.271783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.271783 (E_RNA) where: Base-Base interactions energy: -10.817 where: short stacking energy: -11.390 Base-Backbone interact. energy: -0.001 local terms energy: -30.454140 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -4.003 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -53.999634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.999634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.999634 (E_RNA) where: Base-Base interactions energy: -13.897 where: short stacking energy: -13.897 Base-Backbone interact. energy: -0.020 local terms energy: -40.082164 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -5.479 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -54.711413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.711413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.711413 (E_RNA) where: Base-Base interactions energy: -12.935 where: short stacking energy: -10.692 Base-Backbone interact. energy: -0.328 local terms energy: -41.448699 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -49.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.415771 (E_RNA) where: Base-Base interactions energy: -13.766 where: short stacking energy: -13.545 Base-Backbone interact. energy: -0.001 local terms energy: -35.648603 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -6.037 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -51.897065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.897065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.897065 (E_RNA) where: Base-Base interactions energy: -14.024 where: short stacking energy: -14.024 Base-Backbone interact. energy: -0.000 local terms energy: -37.873320 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -3.007 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -56.797370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.797370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.797370 (E_RNA) where: Base-Base interactions energy: -19.793 where: short stacking energy: -15.823 Base-Backbone interact. energy: -0.019 local terms energy: -36.985263 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -43.882673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.882673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.882673 (E_RNA) where: Base-Base interactions energy: -11.143 where: short stacking energy: -11.143 Base-Backbone interact. energy: -0.008 local terms energy: -32.731951 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -2.321 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -42.275873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.275873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.275873 (E_RNA) where: Base-Base interactions energy: -11.078 where: short stacking energy: -11.078 Base-Backbone interact. energy: -0.510 local terms energy: -30.688084 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -42.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.501151 (E_RNA) where: Base-Base interactions energy: -13.346 where: short stacking energy: -11.483 Base-Backbone interact. energy: 0.271 local terms energy: -29.425839 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: 2.747 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -40.502523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.502523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.502523 (E_RNA) where: Base-Base interactions energy: -11.220 where: short stacking energy: -11.220 Base-Backbone interact. energy: -0.007 local terms energy: -29.275310 where: bonds (distance) C4'-P energy: -6.336 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -3.170 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -40.286955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.286955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.286955 (E_RNA) where: Base-Base interactions energy: -11.192 where: short stacking energy: -10.759 Base-Backbone interact. energy: -0.111 local terms energy: -28.983425 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -54.693500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.693500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.693500 (E_RNA) where: Base-Base interactions energy: -15.892 where: short stacking energy: -15.128 Base-Backbone interact. energy: -0.000 local terms energy: -38.801128 where: bonds (distance) C4'-P energy: -7.707 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -4.640 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -53.916601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.916601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.916601 (E_RNA) where: Base-Base interactions energy: -15.827 where: short stacking energy: -15.052 Base-Backbone interact. energy: -0.003 local terms energy: -38.086248 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -6.504 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -3.905 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -49.642045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.642045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.642045 (E_RNA) where: Base-Base interactions energy: -13.398 where: short stacking energy: -9.491 Base-Backbone interact. energy: -0.003 local terms energy: -36.240622 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -6.772 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -51.154204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.154204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.154204 (E_RNA) where: Base-Base interactions energy: -15.180 where: short stacking energy: -10.573 Base-Backbone interact. energy: -0.000 local terms energy: -35.974138 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -3.784 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: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -51.976342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.976342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.976342 (E_RNA) where: Base-Base interactions energy: -17.793 where: short stacking energy: -13.140 Base-Backbone interact. energy: -0.011 local terms energy: -34.172777 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -6.805 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -42.845432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.845432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.845432 (E_RNA) where: Base-Base interactions energy: -8.357 where: short stacking energy: -8.357 Base-Backbone interact. energy: -0.235 local terms energy: -34.253466 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -46.556206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.556206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.556206 (E_RNA) where: Base-Base interactions energy: -13.156 where: short stacking energy: -10.708 Base-Backbone interact. energy: 0.425 local terms energy: -33.825285 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -1.121 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -35.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.728853 (E_RNA) where: Base-Base interactions energy: -5.009 where: short stacking energy: -5.009 Base-Backbone interact. energy: -0.145 local terms energy: -30.575573 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: 0.438 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -43.630351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.630351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.630351 (E_RNA) where: Base-Base interactions energy: -12.069 where: short stacking energy: -11.361 Base-Backbone interact. energy: -0.007 local terms energy: -31.554872 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -37.720529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.720529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.720529 (E_RNA) where: Base-Base interactions energy: -7.855 where: short stacking energy: -7.855 Base-Backbone interact. energy: -0.003 local terms energy: -29.862797 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -55.248670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.248670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.248670 (E_RNA) where: Base-Base interactions energy: -21.589 where: short stacking energy: -13.114 Base-Backbone interact. energy: -0.198 local terms energy: -33.462106 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: 0.731 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -50.989596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.989596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.989596 (E_RNA) where: Base-Base interactions energy: -15.380 where: short stacking energy: -13.824 Base-Backbone interact. energy: -0.070 local terms energy: -35.539480 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -9.301 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -50.847267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.847267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.847267 (E_RNA) where: Base-Base interactions energy: -15.111 where: short stacking energy: -15.111 Base-Backbone interact. energy: -0.003 local terms energy: -35.733908 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -49.808348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.808348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.808348 (E_RNA) where: Base-Base interactions energy: -19.437 where: short stacking energy: -15.447 Base-Backbone interact. energy: -0.235 local terms energy: -30.136397 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -47.319490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.319490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.319490 (E_RNA) where: Base-Base interactions energy: -11.245 where: short stacking energy: -11.245 Base-Backbone interact. energy: -0.004 local terms energy: -36.070290 where: bonds (distance) C4'-P energy: -5.988 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -5.597 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -42.971844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.971844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.971844 (E_RNA) where: Base-Base interactions energy: -10.128 where: short stacking energy: -2.158 Base-Backbone interact. energy: -0.172 local terms energy: -32.671463 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -38.545325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.545325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.545325 (E_RNA) where: Base-Base interactions energy: -4.932 where: short stacking energy: -5.032 Base-Backbone interact. energy: -0.091 local terms energy: -33.522620 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -42.074275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.074275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.074275 (E_RNA) where: Base-Base interactions energy: -8.290 where: short stacking energy: -9.090 Base-Backbone interact. energy: -0.074 local terms energy: -33.709680 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -36.195753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.195753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.195753 (E_RNA) where: Base-Base interactions energy: -7.316 where: short stacking energy: -7.256 Base-Backbone interact. energy: -0.138 local terms energy: -28.741947 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -41.056398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.056398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.056398 (E_RNA) where: Base-Base interactions energy: -14.013 where: short stacking energy: -10.715 Base-Backbone interact. energy: -0.001 local terms energy: -27.043047 where: bonds (distance) C4'-P energy: -4.256 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -55.575698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.575698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.575698 (E_RNA) where: Base-Base interactions energy: -16.233 where: short stacking energy: -13.821 Base-Backbone interact. energy: -0.052 local terms energy: -39.290257 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -3.334 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -49.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.392539 (E_RNA) where: Base-Base interactions energy: -15.225 where: short stacking energy: -9.997 Base-Backbone interact. energy: -0.014 local terms energy: -34.154206 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -47.927589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.927589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.927589 (E_RNA) where: Base-Base interactions energy: -8.949 where: short stacking energy: -8.949 Base-Backbone interact. energy: -0.001 local terms energy: -38.976953 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -5.823 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -50.149004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.149004 (E_RNA) where: Base-Base interactions energy: -16.091 where: short stacking energy: -7.582 Base-Backbone interact. energy: -0.309 local terms energy: -33.748829 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -42.369402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.369402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.369402 (E_RNA) where: Base-Base interactions energy: -12.242 where: short stacking energy: -12.242 Base-Backbone interact. energy: -0.005 local terms energy: -30.122836 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -3.077 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -42.584816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.584816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.584816 (E_RNA) where: Base-Base interactions energy: -12.006 where: short stacking energy: -12.106 Base-Backbone interact. energy: -0.238 local terms energy: -30.341364 where: bonds (distance) C4'-P energy: -6.465 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -43.932106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.932106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.932106 (E_RNA) where: Base-Base interactions energy: -10.590 where: short stacking energy: -9.287 Base-Backbone interact. energy: -0.264 local terms energy: -33.078544 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -41.734560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.734560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.734560 (E_RNA) where: Base-Base interactions energy: -6.854 where: short stacking energy: -6.854 Base-Backbone interact. energy: 0.429 local terms energy: -35.309352 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -6.148 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -40.051864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.051864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.051864 (E_RNA) where: Base-Base interactions energy: -4.996 where: short stacking energy: -4.996 Base-Backbone interact. energy: -0.099 local terms energy: -34.956037 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -0.193 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -42.069373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.069373 (E_RNA) where: Base-Base interactions energy: -6.940 where: short stacking energy: -6.940 Base-Backbone interact. energy: -0.929 local terms energy: -34.200526 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -1.454 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -56.632689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.632689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.632689 (E_RNA) where: Base-Base interactions energy: -17.372 where: short stacking energy: -17.372 Base-Backbone interact. energy: -0.084 local terms energy: -39.176984 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -59.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.593447 (E_RNA) where: Base-Base interactions energy: -23.310 where: short stacking energy: -12.760 Base-Backbone interact. energy: -0.404 local terms energy: -35.879990 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -2.794 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -47.765018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.765018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.765018 (E_RNA) where: Base-Base interactions energy: -12.234 where: short stacking energy: -12.234 Base-Backbone interact. energy: -0.000 local terms energy: -35.530614 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -52.000288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.000288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.000288 (E_RNA) where: Base-Base interactions energy: -19.002 where: short stacking energy: -13.809 Base-Backbone interact. energy: -0.097 local terms energy: -32.900893 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -7.446 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -3.300 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: 342 Temperature: 1.100000 Total energy: -44.644184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.644184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.644184 (E_RNA) where: Base-Base interactions energy: -10.861 where: short stacking energy: -10.861 Base-Backbone interact. energy: -0.005 local terms energy: -33.778440 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -43.585767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.585767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.585767 (E_RNA) where: Base-Base interactions energy: -12.127 where: short stacking energy: -9.640 Base-Backbone interact. energy: -0.027 local terms energy: -31.430987 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -5.965 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -0.847 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -52.644001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.644001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.644001 (E_RNA) where: Base-Base interactions energy: -19.409 where: short stacking energy: -14.144 Base-Backbone interact. energy: -0.592 local terms energy: -32.642980 where: bonds (distance) C4'-P energy: -6.468 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -39.671923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.671923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.671923 (E_RNA) where: Base-Base interactions energy: -10.442 where: short stacking energy: -9.602 Base-Backbone interact. energy: -0.171 local terms energy: -29.059365 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -4.535 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -39.611240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.611240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.611240 (E_RNA) where: Base-Base interactions energy: -8.568 where: short stacking energy: -8.568 Base-Backbone interact. energy: -0.000 local terms energy: -31.043352 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -42.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.300288 (E_RNA) where: Base-Base interactions energy: -8.049 where: short stacking energy: -6.127 Base-Backbone interact. energy: -0.001 local terms energy: -34.250157 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -55.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.536868 (E_RNA) where: Base-Base interactions energy: -17.979 where: short stacking energy: -17.325 Base-Backbone interact. energy: -0.000 local terms energy: -37.558219 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -53.522628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.522628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.522628 (E_RNA) where: Base-Base interactions energy: -11.478 where: short stacking energy: -11.478 Base-Backbone interact. energy: -0.015 local terms energy: -42.028800 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -6.887 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -48.997902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.997902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.997902 (E_RNA) where: Base-Base interactions energy: -9.509 where: short stacking energy: -6.914 Base-Backbone interact. energy: -2.022 local terms energy: -37.467343 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -46.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.112893 (E_RNA) where: Base-Base interactions energy: -11.887 where: short stacking energy: -11.887 Base-Backbone interact. energy: -0.442 local terms energy: -33.783057 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.844 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -46.584203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.584203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.584203 (E_RNA) where: Base-Base interactions energy: -13.816 where: short stacking energy: -10.883 Base-Backbone interact. energy: -0.165 local terms energy: -32.603112 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -42.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.360751 (E_RNA) where: Base-Base interactions energy: -11.477 where: short stacking energy: -11.477 Base-Backbone interact. energy: -0.014 local terms energy: -30.869596 where: bonds (distance) C4'-P energy: -8.868 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -41.695123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.695123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.695123 (E_RNA) where: Base-Base interactions energy: -13.423 where: short stacking energy: -9.131 Base-Backbone interact. energy: -0.116 local terms energy: -28.155981 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -45.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.021534 (E_RNA) where: Base-Base interactions energy: -13.235 where: short stacking energy: -13.235 Base-Backbone interact. energy: -0.101 local terms energy: -31.685346 where: bonds (distance) C4'-P energy: -6.616 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -2.168 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -40.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.786033 (E_RNA) where: Base-Base interactions energy: -6.590 where: short stacking energy: -6.590 Base-Backbone interact. energy: -0.122 local terms energy: -34.073271 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -4.526 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -38.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.753678 (E_RNA) where: Base-Base interactions energy: -12.668 where: short stacking energy: -12.668 Base-Backbone interact. energy: -0.084 local terms energy: -26.001739 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -2.812 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: 0.391 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -53.373252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.373252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.373252 (E_RNA) where: Base-Base interactions energy: -16.854 where: short stacking energy: -16.854 Base-Backbone interact. energy: -0.004 local terms energy: -36.514914 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -51.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.097817 (E_RNA) where: Base-Base interactions energy: -11.313 where: short stacking energy: -11.313 Base-Backbone interact. energy: -0.001 local terms energy: -39.784200 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -3.424 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -51.129093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.129093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.129093 (E_RNA) where: Base-Base interactions energy: -17.313 where: short stacking energy: -15.051 Base-Backbone interact. energy: -0.089 local terms energy: -33.727793 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -52.620681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.620681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.620681 (E_RNA) where: Base-Base interactions energy: -15.647 where: short stacking energy: -15.647 Base-Backbone interact. energy: -0.040 local terms energy: -36.934342 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.494 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -48.480283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.480283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.480283 (E_RNA) where: Base-Base interactions energy: -17.162 where: short stacking energy: -14.442 Base-Backbone interact. energy: -0.313 local terms energy: -31.004936 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -45.886126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.886126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.886126 (E_RNA) where: Base-Base interactions energy: -8.330 where: short stacking energy: -8.330 Base-Backbone interact. energy: -0.080 local terms energy: -37.476884 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -7.075 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -46.154269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.154269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.154269 (E_RNA) where: Base-Base interactions energy: -12.561 where: short stacking energy: -12.104 Base-Backbone interact. energy: -0.009 local terms energy: -33.584230 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -43.893050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.893050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.893050 (E_RNA) where: Base-Base interactions energy: -11.804 where: short stacking energy: -9.204 Base-Backbone interact. energy: -0.513 local terms energy: -31.576322 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -37.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.548352 (E_RNA) where: Base-Base interactions energy: -9.300 where: short stacking energy: -6.815 Base-Backbone interact. energy: -0.201 local terms energy: -28.048064 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -37.569999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.569999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.569999 (E_RNA) where: Base-Base interactions energy: -10.717 where: short stacking energy: -11.417 Base-Backbone interact. energy: -0.210 local terms energy: -26.642758 where: bonds (distance) C4'-P energy: -7.210 bonds (distance) P-C4' energy: -7.028 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -55.889170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.889170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.889170 (E_RNA) where: Base-Base interactions energy: -18.298 where: short stacking energy: -17.250 Base-Backbone interact. energy: 0.066 local terms energy: -37.657544 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -51.350933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.350933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.350933 (E_RNA) where: Base-Base interactions energy: -15.187 where: short stacking energy: -13.929 Base-Backbone interact. energy: -0.012 local terms energy: -36.151365 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -5.310 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -52.897514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.897514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.897514 (E_RNA) where: Base-Base interactions energy: -17.955 where: short stacking energy: -15.393 Base-Backbone interact. energy: -0.002 local terms energy: -34.940750 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -1.456 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -43.069204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.069204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.069204 (E_RNA) where: Base-Base interactions energy: -11.792 where: short stacking energy: -10.502 Base-Backbone interact. energy: -0.092 local terms energy: -31.185106 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -49.230082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.230082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.230082 (E_RNA) where: Base-Base interactions energy: -11.765 where: short stacking energy: -11.765 Base-Backbone interact. energy: -0.011 local terms energy: -37.453864 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -42.024435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.024435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.024435 (E_RNA) where: Base-Base interactions energy: -4.822 where: short stacking energy: -4.822 Base-Backbone interact. energy: -0.025 local terms energy: -37.177008 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -41.207561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.207561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.207561 (E_RNA) where: Base-Base interactions energy: -10.332 where: short stacking energy: -7.350 Base-Backbone interact. energy: -0.210 local terms energy: -30.666139 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -41.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.544370 (E_RNA) where: Base-Base interactions energy: -7.000 where: short stacking energy: -7.000 Base-Backbone interact. energy: -0.539 local terms energy: -34.005564 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: 1.046 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -36.515325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.515325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.515325 (E_RNA) where: Base-Base interactions energy: -10.314 where: short stacking energy: -3.548 Base-Backbone interact. energy: -0.430 local terms energy: -25.771288 where: bonds (distance) C4'-P energy: -4.717 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -37.443210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.443210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.443210 (E_RNA) where: Base-Base interactions energy: -6.046 where: short stacking energy: -5.474 Base-Backbone interact. energy: -0.030 local terms energy: -31.366924 where: bonds (distance) C4'-P energy: -5.251 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -51.631566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.631566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.631566 (E_RNA) where: Base-Base interactions energy: -14.337 where: short stacking energy: -14.337 Base-Backbone interact. energy: -0.000 local terms energy: -37.294647 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -48.230668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.230668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.230668 (E_RNA) where: Base-Base interactions energy: -14.741 where: short stacking energy: -14.741 Base-Backbone interact. energy: -0.006 local terms energy: -33.483682 where: bonds (distance) C4'-P energy: -7.384 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -50.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.600797 (E_RNA) where: Base-Base interactions energy: -10.465 where: short stacking energy: -10.465 Base-Backbone interact. energy: -0.011 local terms energy: -40.124500 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -49.736915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.736915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.736915 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 Base-Backbone interact. energy: -0.005 local terms energy: -37.657093 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -2.799 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -44.481725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.481725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.481725 (E_RNA) where: Base-Base interactions energy: -14.671 where: short stacking energy: -9.446 Base-Backbone interact. energy: -0.106 local terms energy: -29.703905 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -40.414757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.414757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.414757 (E_RNA) where: Base-Base interactions energy: -8.813 where: short stacking energy: -8.813 Base-Backbone interact. energy: 3.058 local terms energy: -34.659594 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -0.698 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -43.972129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.972129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.972129 (E_RNA) where: Base-Base interactions energy: -15.953 where: short stacking energy: -15.953 Base-Backbone interact. energy: -0.102 local terms energy: -27.917165 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -2.234 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -40.213831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.213831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.213831 (E_RNA) where: Base-Base interactions energy: -9.955 where: short stacking energy: -9.955 Base-Backbone interact. energy: -0.147 local terms energy: -30.112281 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -38.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.582678 (E_RNA) where: Base-Base interactions energy: -9.184 where: short stacking energy: -9.184 Base-Backbone interact. energy: -0.085 local terms energy: -29.313608 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -3.389 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -40.437263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.437263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.437263 (E_RNA) where: Base-Base interactions energy: -11.273 where: short stacking energy: -11.273 Base-Backbone interact. energy: -0.024 local terms energy: -29.140607 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -51.260537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.260537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.260537 (E_RNA) where: Base-Base interactions energy: -10.465 where: short stacking energy: -10.465 Base-Backbone interact. energy: -0.000 local terms energy: -40.795524 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -6.597 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -50.998807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.998807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.998807 (E_RNA) where: Base-Base interactions energy: -14.552 where: short stacking energy: -11.811 Base-Backbone interact. energy: -0.278 local terms energy: -36.169461 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -48.478397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.478397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.478397 (E_RNA) where: Base-Base interactions energy: -11.218 where: short stacking energy: -11.218 Base-Backbone interact. energy: 0.680 local terms energy: -37.940810 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -49.222683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.222683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.222683 (E_RNA) where: Base-Base interactions energy: -15.778 where: short stacking energy: -11.926 Base-Backbone interact. energy: -0.172 local terms energy: -33.272670 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 0.340 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -55.470543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.470543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.470543 (E_RNA) where: Base-Base interactions energy: -16.412 where: short stacking energy: -14.371 Base-Backbone interact. energy: -0.028 local terms energy: -39.030775 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -45.048205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.048205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.048205 (E_RNA) where: Base-Base interactions energy: -16.246 where: short stacking energy: -15.360 Base-Backbone interact. energy: -0.590 local terms energy: -28.212041 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -1.672 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -42.230498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.230498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.230498 (E_RNA) where: Base-Base interactions energy: -7.826 where: short stacking energy: -7.807 Base-Backbone interact. energy: -0.199 local terms energy: -34.205464 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -7.064 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -40.228459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.228459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.228459 (E_RNA) where: Base-Base interactions energy: -8.802 where: short stacking energy: -7.445 Base-Backbone interact. energy: -0.098 local terms energy: -31.329174 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -40.097555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.097555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.097555 (E_RNA) where: Base-Base interactions energy: -10.253 where: short stacking energy: -10.253 Base-Backbone interact. energy: -0.001 local terms energy: -29.843305 where: bonds (distance) C4'-P energy: -6.663 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -37.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.343348 (E_RNA) where: Base-Base interactions energy: -8.944 where: short stacking energy: -8.944 Base-Backbone interact. energy: -0.271 local terms energy: -28.128638 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -6.711 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -54.247523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.247523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.247523 (E_RNA) where: Base-Base interactions energy: -15.896 where: short stacking energy: -15.896 Base-Backbone interact. energy: -0.306 local terms energy: -38.046411 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -2.784 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -56.426200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.426200 (E_RNA) where: Base-Base interactions energy: -18.048 where: short stacking energy: -16.905 Base-Backbone interact. energy: -0.123 local terms energy: -38.255286 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -47.244664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.244664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.244664 (E_RNA) where: Base-Base interactions energy: -12.218 where: short stacking energy: -12.218 Base-Backbone interact. energy: 1.045 local terms energy: -36.072176 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -43.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.978042 (E_RNA) where: Base-Base interactions energy: -9.103 where: short stacking energy: -5.729 Base-Backbone interact. energy: -0.378 local terms energy: -34.496861 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -7.328 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -46.128007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.128007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.128007 (E_RNA) where: Base-Base interactions energy: -10.703 where: short stacking energy: -10.703 Base-Backbone interact. energy: -0.703 local terms energy: -34.721697 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -45.429622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.429622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.429622 (E_RNA) where: Base-Base interactions energy: -9.831 where: short stacking energy: -9.831 Base-Backbone interact. energy: -0.707 local terms energy: -34.891727 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -45.303821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.303821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.303821 (E_RNA) where: Base-Base interactions energy: -10.068 where: short stacking energy: -7.273 Base-Backbone interact. energy: -0.062 local terms energy: -35.173327 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -8.973 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -1.113 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -45.434367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.434367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.434367 (E_RNA) where: Base-Base interactions energy: -12.316 where: short stacking energy: -11.578 Base-Backbone interact. energy: -0.980 local terms energy: -32.137415 where: bonds (distance) C4'-P energy: -4.467 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -38.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.256907 (E_RNA) where: Base-Base interactions energy: -8.178 where: short stacking energy: -8.178 Base-Backbone interact. energy: -0.659 local terms energy: -29.420360 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -0.696 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -38.728964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.728964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.728964 (E_RNA) where: Base-Base interactions energy: -8.817 where: short stacking energy: -8.012 Base-Backbone interact. energy: 0.766 local terms energy: -30.678633 where: bonds (distance) C4'-P energy: -8.083 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -55.140913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.140913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.140913 (E_RNA) where: Base-Base interactions energy: -16.662 where: short stacking energy: -14.764 Base-Backbone interact. energy: -0.954 local terms energy: -37.525117 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -51.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.438740 (E_RNA) where: Base-Base interactions energy: -12.153 where: short stacking energy: -12.153 Base-Backbone interact. energy: -0.019 local terms energy: -39.267498 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -3.264 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -48.551948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.551948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.551948 (E_RNA) where: Base-Base interactions energy: -11.995 where: short stacking energy: -11.995 Base-Backbone interact. energy: 0.004 local terms energy: -36.560375 where: bonds (distance) C4'-P energy: -7.984 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -46.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.180203 (E_RNA) where: Base-Base interactions energy: -9.492 where: short stacking energy: -9.492 Base-Backbone interact. energy: 0.097 local terms energy: -36.785055 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -1.555 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -48.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.998402 (E_RNA) where: Base-Base interactions energy: -13.668 where: short stacking energy: -11.292 Base-Backbone interact. energy: -0.041 local terms energy: -35.289507 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -44.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.927138 (E_RNA) where: Base-Base interactions energy: -10.896 where: short stacking energy: -10.896 Base-Backbone interact. energy: -0.111 local terms energy: -33.920376 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.296 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -5.260 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -40.583504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.583504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.583504 (E_RNA) where: Base-Base interactions energy: -11.413 where: short stacking energy: -11.413 Base-Backbone interact. energy: -0.014 local terms energy: -29.157127 where: bonds (distance) C4'-P energy: -5.354 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -2.778 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -39.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.869543 (E_RNA) where: Base-Base interactions energy: -8.013 where: short stacking energy: -7.235 Base-Backbone interact. energy: -0.038 local terms energy: -31.818895 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -40.290019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.290019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.290019 (E_RNA) where: Base-Base interactions energy: -5.320 where: short stacking energy: -4.075 Base-Backbone interact. energy: -0.013 local terms energy: -34.956958 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -36.703858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.703858 (E_RNA) where: Base-Base interactions energy: -8.722 where: short stacking energy: -4.286 Base-Backbone interact. energy: -0.550 local terms energy: -27.432091 where: bonds (distance) C4'-P energy: -2.730 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -4.946 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -1.534 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -57.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.993112 (E_RNA) where: Base-Base interactions energy: -14.911 where: short stacking energy: -14.911 Base-Backbone interact. energy: -0.012 local terms energy: -43.070110 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -7.913 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -49.698798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.698798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.698798 (E_RNA) where: Base-Base interactions energy: -14.108 where: short stacking energy: -14.108 Base-Backbone interact. energy: -0.143 local terms energy: -35.448395 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.836 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -3.629 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -51.121129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.121129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.121129 (E_RNA) where: Base-Base interactions energy: -15.863 where: short stacking energy: -11.976 Base-Backbone interact. energy: -0.216 local terms energy: -35.042164 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -48.276326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.276326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.276326 (E_RNA) where: Base-Base interactions energy: -9.541 where: short stacking energy: -9.541 Base-Backbone interact. energy: -0.083 local terms energy: -38.652231 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -47.113660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.113660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.113660 (E_RNA) where: Base-Base interactions energy: -15.134 where: short stacking energy: -7.754 Base-Backbone interact. energy: -0.122 local terms energy: -31.857970 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: 2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -43.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.248824 (E_RNA) where: Base-Base interactions energy: -15.060 where: short stacking energy: -11.435 Base-Backbone interact. energy: -0.273 local terms energy: -27.915261 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -5.037 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -41.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.259175 (E_RNA) where: Base-Base interactions energy: -12.417 where: short stacking energy: -12.417 Base-Backbone interact. energy: -0.000 local terms energy: -28.841747 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -4.844 flat angles P-C4'-P energy: -2.176 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -42.010381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.010381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.010381 (E_RNA) where: Base-Base interactions energy: -5.110 where: short stacking energy: -5.427 Base-Backbone interact. energy: -0.092 local terms energy: -36.808240 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -2.797 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -38.748453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.748453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.748453 (E_RNA) where: Base-Base interactions energy: -10.832 where: short stacking energy: -4.228 Base-Backbone interact. energy: -0.259 local terms energy: -27.657751 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -2.512 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -39.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.400830 (E_RNA) where: Base-Base interactions energy: -5.254 where: short stacking energy: -5.254 Base-Backbone interact. energy: -0.197 local terms energy: -33.949605 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -2.352 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -57.531821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.531821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.531821 (E_RNA) where: Base-Base interactions energy: -19.460 where: short stacking energy: -14.088 Base-Backbone interact. energy: -0.135 local terms energy: -37.936458 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -0.326 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -55.289239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.289239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.289239 (E_RNA) where: Base-Base interactions energy: -16.917 where: short stacking energy: -12.973 Base-Backbone interact. energy: -0.152 local terms energy: -38.220915 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -6.714 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -51.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.778061 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -13.724 Base-Backbone interact. energy: -0.092 local terms energy: -35.168291 where: bonds (distance) C4'-P energy: -7.541 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -42.137366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.137366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.137366 (E_RNA) where: Base-Base interactions energy: -8.605 where: short stacking energy: -7.737 Base-Backbone interact. energy: -0.084 local terms energy: -33.448317 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -53.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.412136 (E_RNA) where: Base-Base interactions energy: -15.232 where: short stacking energy: -15.232 Base-Backbone interact. energy: -0.046 local terms energy: -38.134303 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -49.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.166523 (E_RNA) where: Base-Base interactions energy: -10.503 where: short stacking energy: -9.957 Base-Backbone interact. energy: -0.000 local terms energy: -38.663761 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -46.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.996283 (E_RNA) where: Base-Base interactions energy: -12.653 where: short stacking energy: -7.097 Base-Backbone interact. energy: -0.072 local terms energy: -34.271041 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -5.964 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -40.403459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.403459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.403459 (E_RNA) where: Base-Base interactions energy: -12.434 where: short stacking energy: -12.434 Base-Backbone interact. energy: -0.049 local terms energy: -27.920359 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -35.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.136486 (E_RNA) where: Base-Base interactions energy: -4.834 where: short stacking energy: -4.835 Base-Backbone interact. energy: -0.250 local terms energy: -30.052731 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -41.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.680859 (E_RNA) where: Base-Base interactions energy: -7.130 where: short stacking energy: -7.130 Base-Backbone interact. energy: -0.206 local terms energy: -34.344851 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -45.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.692128 (E_RNA) where: Base-Base interactions energy: -10.698 where: short stacking energy: -5.899 Base-Backbone interact. energy: -0.017 local terms energy: -34.976754 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -50.007388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.007388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.007388 (E_RNA) where: Base-Base interactions energy: -11.417 where: short stacking energy: -11.417 Base-Backbone interact. energy: -0.087 local terms energy: -38.503305 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -49.212044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.212044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.212044 (E_RNA) where: Base-Base interactions energy: -16.652 where: short stacking energy: -11.164 Base-Backbone interact. energy: -0.157 local terms energy: -32.403366 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -0.032 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -44.522067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.522067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.522067 (E_RNA) where: Base-Base interactions energy: -13.455 where: short stacking energy: -9.066 Base-Backbone interact. energy: -0.187 local terms energy: -30.880660 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -42.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.571612 (E_RNA) where: Base-Base interactions energy: -8.475 where: short stacking energy: -8.475 Base-Backbone interact. energy: -0.100 local terms energy: -33.996606 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -43.440802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.440802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.440802 (E_RNA) where: Base-Base interactions energy: -7.946 where: short stacking energy: -6.304 Base-Backbone interact. energy: -0.068 local terms energy: -35.426805 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -43.007992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.007992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.007992 (E_RNA) where: Base-Base interactions energy: -14.225 where: short stacking energy: -14.225 Base-Backbone interact. energy: -0.023 local terms energy: -28.760710 where: bonds (distance) C4'-P energy: -6.360 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -45.263644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.263644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.263644 (E_RNA) where: Base-Base interactions energy: -11.602 where: short stacking energy: -10.615 Base-Backbone interact. energy: -0.463 local terms energy: -33.198080 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -46.097565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.097565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.097565 (E_RNA) where: Base-Base interactions energy: -11.773 where: short stacking energy: -11.773 Base-Backbone interact. energy: -0.001 local terms energy: -34.324138 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -8.423 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -41.558180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.558180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.558180 (E_RNA) where: Base-Base interactions energy: -8.123 where: short stacking energy: -8.833 Base-Backbone interact. energy: -0.108 local terms energy: -33.326860 where: bonds (distance) C4'-P energy: -6.497 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -54.870652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.870652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.870652 (E_RNA) where: Base-Base interactions energy: -18.010 where: short stacking energy: -18.010 Base-Backbone interact. energy: -0.002 local terms energy: -36.859006 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -54.938493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.938493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.938493 (E_RNA) where: Base-Base interactions energy: -19.562 where: short stacking energy: -16.575 Base-Backbone interact. energy: -0.198 local terms energy: -35.178031 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -3.097 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -49.151672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.151672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.151672 (E_RNA) where: Base-Base interactions energy: -16.868 where: short stacking energy: -16.495 Base-Backbone interact. energy: -0.147 local terms energy: -32.136240 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -7.855 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -3.905 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -48.966414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.966414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.966414 (E_RNA) where: Base-Base interactions energy: -12.627 where: short stacking energy: -10.192 Base-Backbone interact. energy: -0.090 local terms energy: -36.249271 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -6.102 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -42.984324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.984324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.984324 (E_RNA) where: Base-Base interactions energy: -12.539 where: short stacking energy: -10.492 Base-Backbone interact. energy: -0.091 local terms energy: -30.354642 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: 2.803 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -46.102696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.102696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.102696 (E_RNA) where: Base-Base interactions energy: -14.499 where: short stacking energy: -6.197 Base-Backbone interact. energy: -0.111 local terms energy: -31.492335 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -45.580124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.580124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.580124 (E_RNA) where: Base-Base interactions energy: -7.918 where: short stacking energy: -7.554 Base-Backbone interact. energy: -0.148 local terms energy: -37.514229 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -5.980 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -45.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.956210 (E_RNA) where: Base-Base interactions energy: -11.876 where: short stacking energy: -11.876 Base-Backbone interact. energy: -0.188 local terms energy: -33.891941 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -4.097 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -40.895604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.895604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.895604 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.030 local terms energy: -32.984807 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -3.398 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -40.186814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.186814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.186814 (E_RNA) where: Base-Base interactions energy: -11.373 where: short stacking energy: -9.743 Base-Backbone interact. energy: -0.797 local terms energy: -28.017047 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -48.847034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.847034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.847034 (E_RNA) where: Base-Base interactions energy: -8.917 where: short stacking energy: -8.917 Base-Backbone interact. energy: -0.010 local terms energy: -39.920590 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -55.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.192357 (E_RNA) where: Base-Base interactions energy: -19.597 where: short stacking energy: -13.532 Base-Backbone interact. energy: -1.157 local terms energy: -34.438526 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -54.706858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.706858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.706858 (E_RNA) where: Base-Base interactions energy: -16.561 where: short stacking energy: -16.561 Base-Backbone interact. energy: -0.017 local terms energy: -38.128800 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -6.312 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: 354 Temperature: 1.050000 Total energy: -42.855144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.855144 (E_RNA) where: Base-Base interactions energy: -9.185 where: short stacking energy: -9.601 Base-Backbone interact. energy: -0.283 local terms energy: -33.386640 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -50.932585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.932585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.932585 (E_RNA) where: Base-Base interactions energy: -12.189 where: short stacking energy: -12.189 Base-Backbone interact. energy: -0.150 local terms energy: -38.592868 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -48.051732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.051732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.051732 (E_RNA) where: Base-Base interactions energy: -11.118 where: short stacking energy: -11.333 Base-Backbone interact. energy: -0.002 local terms energy: -36.931065 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -41.567164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.567164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.567164 (E_RNA) where: Base-Base interactions energy: -11.575 where: short stacking energy: -10.468 Base-Backbone interact. energy: -0.253 local terms energy: -29.738930 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -39.513121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.513121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.513121 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.596 Base-Backbone interact. energy: 0.167 local terms energy: -31.960713 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -42.194753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.194753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.194753 (E_RNA) where: Base-Base interactions energy: -10.493 where: short stacking energy: -7.889 Base-Backbone interact. energy: 0.008 local terms energy: -31.710277 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -41.120236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.120236 (E_RNA) where: Base-Base interactions energy: -7.805 where: short stacking energy: -7.905 Base-Backbone interact. energy: -0.013 local terms energy: -33.302740 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -58.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.783776 (E_RNA) where: Base-Base interactions energy: -14.465 where: short stacking energy: -14.465 Base-Backbone interact. energy: -0.443 local terms energy: -43.876331 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -6.561 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: 355 Temperature: 0.950000 Total energy: -52.544460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.544460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.544460 (E_RNA) where: Base-Base interactions energy: -11.619 where: short stacking energy: -11.619 Base-Backbone interact. energy: -0.093 local terms energy: -40.831867 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -5.977 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -49.848453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.848453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.848453 (E_RNA) where: Base-Base interactions energy: -11.406 where: short stacking energy: -11.406 Base-Backbone interact. energy: -0.791 local terms energy: -37.651616 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -48.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.802862 (E_RNA) where: Base-Base interactions energy: -12.779 where: short stacking energy: -9.463 Base-Backbone interact. energy: -0.562 local terms energy: -35.462437 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -52.085571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.085571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.085571 (E_RNA) where: Base-Base interactions energy: -14.411 where: short stacking energy: -14.411 Base-Backbone interact. energy: -0.000 local terms energy: -37.673965 where: bonds (distance) C4'-P energy: -5.415 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -40.619060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.619060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.619060 (E_RNA) where: Base-Base interactions energy: -1.293 where: short stacking energy: -3.455 Base-Backbone interact. energy: -0.041 local terms energy: -39.284797 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -45.789283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.789283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.789283 (E_RNA) where: Base-Base interactions energy: -12.196 where: short stacking energy: -12.196 Base-Backbone interact. energy: -0.014 local terms energy: -33.579397 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -6.529 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -1.818 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: 355 Temperature: 1.250000 Total energy: -39.446740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.446740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.446740 (E_RNA) where: Base-Base interactions energy: -9.469 where: short stacking energy: -9.469 Base-Backbone interact. energy: -0.201 local terms energy: -29.776862 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -37.594313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.594313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.594313 (E_RNA) where: Base-Base interactions energy: -6.756 where: short stacking energy: -6.332 Base-Backbone interact. energy: -0.051 local terms energy: -30.787328 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -4.110 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -42.192143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.192143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.192143 (E_RNA) where: Base-Base interactions energy: -9.048 where: short stacking energy: -8.971 Base-Backbone interact. energy: -0.103 local terms energy: -33.040530 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -53.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.610615 (E_RNA) where: Base-Base interactions energy: -14.822 where: short stacking energy: -10.886 Base-Backbone interact. energy: -0.001 local terms energy: -38.787392 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -50.632092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.632092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.632092 (E_RNA) where: Base-Base interactions energy: -12.266 where: short stacking energy: -12.266 Base-Backbone interact. energy: -0.006 local terms energy: -38.360156 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -52.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.789171 (E_RNA) where: Base-Base interactions energy: -16.043 where: short stacking energy: -9.690 Base-Backbone interact. energy: -0.089 local terms energy: -36.657790 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -50.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.513092 (E_RNA) where: Base-Base interactions energy: -11.434 where: short stacking energy: -11.434 Base-Backbone interact. energy: -0.196 local terms energy: -38.883330 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -52.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.733779 (E_RNA) where: Base-Base interactions energy: -16.318 where: short stacking energy: -16.318 Base-Backbone interact. energy: -0.926 local terms energy: -35.490193 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -4.711 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -5.930 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -43.715949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.715949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.715949 (E_RNA) where: Base-Base interactions energy: -11.182 where: short stacking energy: -9.808 Base-Backbone interact. energy: -0.083 local terms energy: -32.450916 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -42.638393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.638393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.638393 (E_RNA) where: Base-Base interactions energy: -12.861 where: short stacking energy: -10.205 Base-Backbone interact. energy: -0.029 local terms energy: -29.748296 where: bonds (distance) C4'-P energy: -7.325 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -5.750 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -42.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.090513 (E_RNA) where: Base-Base interactions energy: -9.858 where: short stacking energy: -8.609 Base-Backbone interact. energy: -0.052 local terms energy: -32.180935 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -5.657 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -45.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.342385 (E_RNA) where: Base-Base interactions energy: -9.467 where: short stacking energy: -9.667 Base-Backbone interact. energy: -0.088 local terms energy: -35.787386 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -37.678070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.678070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.678070 (E_RNA) where: Base-Base interactions energy: -7.077 where: short stacking energy: -2.013 Base-Backbone interact. energy: -0.006 local terms energy: -30.594499 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -58.443925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.443925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.443925 (E_RNA) where: Base-Base interactions energy: -20.144 where: short stacking energy: -14.457 Base-Backbone interact. energy: 0.032 local terms energy: -38.332411 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -50.685780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.685780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.685780 (E_RNA) where: Base-Base interactions energy: -17.217 where: short stacking energy: -12.422 Base-Backbone interact. energy: -0.097 local terms energy: -33.372576 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: 0.713 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -52.502253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.502253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.502253 (E_RNA) where: Base-Base interactions energy: -15.993 where: short stacking energy: -15.993 Base-Backbone interact. energy: -0.004 local terms energy: -36.505647 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -48.090985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.090985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.090985 (E_RNA) where: Base-Base interactions energy: -10.058 where: short stacking energy: -8.550 Base-Backbone interact. energy: -0.002 local terms energy: -38.031771 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -50.378674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.378674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.378674 (E_RNA) where: Base-Base interactions energy: -14.270 where: short stacking energy: -14.270 Base-Backbone interact. energy: -0.002 local terms energy: -36.107535 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -5.815 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -43.381345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.381345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.381345 (E_RNA) where: Base-Base interactions energy: -10.758 where: short stacking energy: -10.758 Base-Backbone interact. energy: -0.078 local terms energy: -32.545368 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -6.102 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -46.693829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.693829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.693829 (E_RNA) where: Base-Base interactions energy: -9.537 where: short stacking energy: -7.839 Base-Backbone interact. energy: -0.000 local terms energy: -37.156754 where: bonds (distance) C4'-P energy: -7.432 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -41.142597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.142597 (E_RNA) where: Base-Base interactions energy: -7.218 where: short stacking energy: -7.218 Base-Backbone interact. energy: -0.017 local terms energy: -33.907813 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -6.444 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -37.753693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.753693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.753693 (E_RNA) where: Base-Base interactions energy: -7.230 where: short stacking energy: -7.230 Base-Backbone interact. energy: -0.063 local terms energy: -30.460661 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -46.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.716642 (E_RNA) where: Base-Base interactions energy: -16.031 where: short stacking energy: -12.702 Base-Backbone interact. energy: -0.082 local terms energy: -30.604144 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -53.690754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.690754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.690754 (E_RNA) where: Base-Base interactions energy: -17.133 where: short stacking energy: -17.133 Base-Backbone interact. energy: -0.289 local terms energy: -36.267840 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -7.684 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: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -47.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.453568 (E_RNA) where: Base-Base interactions energy: -15.632 where: short stacking energy: -12.760 Base-Backbone interact. energy: -0.212 local terms energy: -31.609027 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -43.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.964597 (E_RNA) where: Base-Base interactions energy: -3.435 where: short stacking energy: -3.208 Base-Backbone interact. energy: -0.130 local terms energy: -40.399498 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -42.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.308615 (E_RNA) where: Base-Base interactions energy: -4.189 where: short stacking energy: -4.189 Base-Backbone interact. energy: -0.200 local terms energy: -37.919887 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -44.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.641148 (E_RNA) where: Base-Base interactions energy: -15.089 where: short stacking energy: -12.778 Base-Backbone interact. energy: 0.240 local terms energy: -29.792172 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -43.985321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.985321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.985321 (E_RNA) where: Base-Base interactions energy: -12.513 where: short stacking energy: -11.123 Base-Backbone interact. energy: -0.014 local terms energy: -31.458287 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -45.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.718072 (E_RNA) where: Base-Base interactions energy: -13.624 where: short stacking energy: -13.624 Base-Backbone interact. energy: -0.008 local terms energy: -32.086461 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -42.261877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.261877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.261877 (E_RNA) where: Base-Base interactions energy: -10.848 where: short stacking energy: -10.848 Base-Backbone interact. energy: -0.038 local terms energy: -31.375126 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: 2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -40.726053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.726053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.726053 (E_RNA) where: Base-Base interactions energy: -12.604 where: short stacking energy: -12.716 Base-Backbone interact. energy: -0.128 local terms energy: -27.994134 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -38.170069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.170069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.170069 (E_RNA) where: Base-Base interactions energy: -11.471 where: short stacking energy: -11.082 Base-Backbone interact. energy: -0.175 local terms energy: -26.524007 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -0.131 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -54.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.279212 (E_RNA) where: Base-Base interactions energy: -19.902 where: short stacking energy: -13.811 Base-Backbone interact. energy: 0.319 local terms energy: -34.696147 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -0.810 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -53.913691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.913691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.913691 (E_RNA) where: Base-Base interactions energy: -12.901 where: short stacking energy: -12.009 Base-Backbone interact. energy: -0.123 local terms energy: -40.889725 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -52.872188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.872188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.872188 (E_RNA) where: Base-Base interactions energy: -15.062 where: short stacking energy: -15.062 Base-Backbone interact. energy: -0.098 local terms energy: -37.712682 where: bonds (distance) C4'-P energy: -7.416 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -48.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.216779 (E_RNA) where: Base-Base interactions energy: -9.605 where: short stacking energy: -9.605 Base-Backbone interact. energy: -0.017 local terms energy: -38.594867 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -42.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.850996 (E_RNA) where: Base-Base interactions energy: -4.840 where: short stacking energy: -4.840 Base-Backbone interact. energy: -0.025 local terms energy: -37.985930 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -51.750534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.750534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.750534 (E_RNA) where: Base-Base interactions energy: -15.108 where: short stacking energy: -15.108 Base-Backbone interact. energy: -0.004 local terms energy: -36.638315 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -43.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.682786 (E_RNA) where: Base-Base interactions energy: -16.729 where: short stacking energy: -10.811 Base-Backbone interact. energy: -0.093 local terms energy: -26.860722 where: bonds (distance) C4'-P energy: -6.231 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -44.243203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.243203 (E_RNA) where: Base-Base interactions energy: -7.220 where: short stacking energy: -7.220 Base-Backbone interact. energy: -0.197 local terms energy: -36.825959 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -41.556361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.556361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.556361 (E_RNA) where: Base-Base interactions energy: -13.180 where: short stacking energy: -10.673 Base-Backbone interact. energy: 4.155 local terms energy: -32.532024 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -37.702426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.702426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.702426 (E_RNA) where: Base-Base interactions energy: -7.745 where: short stacking energy: -7.665 Base-Backbone interact. energy: -0.198 local terms energy: -29.760125 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -55.714051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.714051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.714051 (E_RNA) where: Base-Base interactions energy: -19.895 where: short stacking energy: -9.078 Base-Backbone interact. energy: -0.093 local terms energy: -35.726093 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -50.531486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.531486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.531486 (E_RNA) where: Base-Base interactions energy: -12.454 where: short stacking energy: -10.406 Base-Backbone interact. energy: 0.841 local terms energy: -38.918169 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -8.849 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -50.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.206527 (E_RNA) where: Base-Base interactions energy: -15.575 where: short stacking energy: -15.575 Base-Backbone interact. energy: -0.110 local terms energy: -34.521696 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -47.444413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.444413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.444413 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -9.499 Base-Backbone interact. energy: -0.097 local terms energy: -37.338002 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -6.490 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -46.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.232443 (E_RNA) where: Base-Base interactions energy: -12.202 where: short stacking energy: -11.491 Base-Backbone interact. energy: -0.002 local terms energy: -34.028653 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -42.478423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.478423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.478423 (E_RNA) where: Base-Base interactions energy: -8.540 where: short stacking energy: -8.540 Base-Backbone interact. energy: -0.006 local terms energy: -33.932457 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -46.363824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.363824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.363824 (E_RNA) where: Base-Base interactions energy: -16.559 where: short stacking energy: -14.586 Base-Backbone interact. energy: -0.008 local terms energy: -29.797341 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -6.748 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -3.521 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -43.081001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.081001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.081001 (E_RNA) where: Base-Base interactions energy: -13.895 where: short stacking energy: -11.580 Base-Backbone interact. energy: -1.102 local terms energy: -28.083412 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -7.274 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -1.141 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -40.776645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.776645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.776645 (E_RNA) where: Base-Base interactions energy: -7.278 where: short stacking energy: -5.816 Base-Backbone interact. energy: -0.344 local terms energy: -33.154116 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -40.780662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.780662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.780662 (E_RNA) where: Base-Base interactions energy: -5.472 where: short stacking energy: -5.472 Base-Backbone interact. energy: -0.103 local terms energy: -35.205854 where: bonds (distance) C4'-P energy: -6.468 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -56.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.260384 (E_RNA) where: Base-Base interactions energy: -11.836 where: short stacking energy: -11.836 Base-Backbone interact. energy: -0.010 local terms energy: -44.414977 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -4.614 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -59.436604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.436604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.436604 (E_RNA) where: Base-Base interactions energy: -18.494 where: short stacking energy: -18.494 Base-Backbone interact. energy: -0.012 local terms energy: -40.930291 where: bonds (distance) C4'-P energy: -8.202 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -53.772464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.772464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.772464 (E_RNA) where: Base-Base interactions energy: -14.459 where: short stacking energy: -11.263 Base-Backbone interact. energy: -0.845 local terms energy: -38.468572 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -45.529632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.529632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.529632 (E_RNA) where: Base-Base interactions energy: -11.346 where: short stacking energy: -9.393 Base-Backbone interact. energy: -0.303 local terms energy: -33.880705 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -48.948820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.948820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.948820 (E_RNA) where: Base-Base interactions energy: -14.165 where: short stacking energy: -14.165 Base-Backbone interact. energy: -0.586 local terms energy: -34.197318 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -0.897 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: 361 Temperature: 1.150000 Total energy: -45.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.787975 (E_RNA) where: Base-Base interactions energy: -13.034 where: short stacking energy: -13.034 Base-Backbone interact. energy: -0.039 local terms energy: -32.715191 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -39.970502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.970502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.970502 (E_RNA) where: Base-Base interactions energy: -11.335 where: short stacking energy: -2.285 Base-Backbone interact. energy: -0.198 local terms energy: -28.437565 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -40.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.284028 (E_RNA) where: Base-Base interactions energy: -5.211 where: short stacking energy: -5.211 Base-Backbone interact. energy: -0.029 local terms energy: -35.044460 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -42.861897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.861897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.861897 (E_RNA) where: Base-Base interactions energy: -11.544 where: short stacking energy: -11.473 Base-Backbone interact. energy: -0.525 local terms energy: -30.792621 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -43.932843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.932843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.932843 (E_RNA) where: Base-Base interactions energy: -12.071 where: short stacking energy: -12.071 Base-Backbone interact. energy: -0.007 local terms energy: -31.855074 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -4.130 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -56.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.270348 (E_RNA) where: Base-Base interactions energy: -17.072 where: short stacking energy: -17.072 Base-Backbone interact. energy: -0.005 local terms energy: -39.192899 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -49.954320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.954320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.954320 (E_RNA) where: Base-Base interactions energy: -13.975 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.005 local terms energy: -35.973713 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -2.569 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -48.739787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.739787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.739787 (E_RNA) where: Base-Base interactions energy: -12.688 where: short stacking energy: -12.688 Base-Backbone interact. energy: -0.030 local terms energy: -36.022144 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -3.645 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -50.430678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.430678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.430678 (E_RNA) where: Base-Base interactions energy: -15.734 where: short stacking energy: -10.609 Base-Backbone interact. energy: -0.340 local terms energy: -34.356568 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -2.580 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -46.264677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.264677 (E_RNA) where: Base-Base interactions energy: -9.252 where: short stacking energy: -9.252 Base-Backbone interact. energy: -0.058 local terms energy: -36.955328 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -42.121143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.121143 (E_RNA) where: Base-Base interactions energy: -13.306 where: short stacking energy: -11.538 Base-Backbone interact. energy: -0.280 local terms energy: -28.534935 where: bonds (distance) C4'-P energy: -6.655 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -39.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.022451 (E_RNA) where: Base-Base interactions energy: -10.269 where: short stacking energy: -10.269 Base-Backbone interact. energy: -0.011 local terms energy: -28.742334 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -40.193756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.193756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.193756 (E_RNA) where: Base-Base interactions energy: -15.305 where: short stacking energy: -10.810 Base-Backbone interact. energy: -0.164 local terms energy: -24.724716 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -5.983 flat angles P-C4'-P energy: -1.230 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -43.188620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.188620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.188620 (E_RNA) where: Base-Base interactions energy: -10.734 where: short stacking energy: -10.734 Base-Backbone interact. energy: -0.095 local terms energy: -32.359536 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -35.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.270146 (E_RNA) where: Base-Base interactions energy: -5.574 where: short stacking energy: -3.594 Base-Backbone interact. energy: 0.454 local terms energy: -30.150658 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -52.967396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.967396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.967396 (E_RNA) where: Base-Base interactions energy: -15.935 where: short stacking energy: -11.929 Base-Backbone interact. energy: -0.109 local terms energy: -36.923435 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -6.249 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -51.793215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.793215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.793215 (E_RNA) where: Base-Base interactions energy: -15.909 where: short stacking energy: -11.120 Base-Backbone interact. energy: -0.174 local terms energy: -35.709932 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -50.968364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.968364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.968364 (E_RNA) where: Base-Base interactions energy: -21.798 where: short stacking energy: -12.407 Base-Backbone interact. energy: 0.283 local terms energy: -29.453257 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -44.940702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.940702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.940702 (E_RNA) where: Base-Base interactions energy: -11.464 where: short stacking energy: -8.292 Base-Backbone interact. energy: -0.811 local terms energy: -32.665579 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -7.852 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -50.332559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.332559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.332559 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.095 local terms energy: -38.338629 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -45.163839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.163839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.163839 (E_RNA) where: Base-Base interactions energy: -14.416 where: short stacking energy: -12.863 Base-Backbone interact. energy: -0.049 local terms energy: -30.698863 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -45.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.566304 (E_RNA) where: Base-Base interactions energy: -13.813 where: short stacking energy: -13.545 Base-Backbone interact. energy: -0.087 local terms energy: -31.666439 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.595 flat angles P-C4'-P energy: -5.433 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -35.942086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.942086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.942086 (E_RNA) where: Base-Base interactions energy: -6.802 where: short stacking energy: -6.841 Base-Backbone interact. energy: -0.119 local terms energy: -29.020882 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -44.688033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.688033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.688033 (E_RNA) where: Base-Base interactions energy: -7.315 where: short stacking energy: -7.315 Base-Backbone interact. energy: -1.038 local terms energy: -36.334524 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -4.446 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -40.653351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.653351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.653351 (E_RNA) where: Base-Base interactions energy: -9.064 where: short stacking energy: -9.064 Base-Backbone interact. energy: -0.088 local terms energy: -31.500948 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -5.095 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -63.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.736641 (E_RNA) where: Base-Base interactions energy: -20.471 where: short stacking energy: -15.607 Base-Backbone interact. energy: -1.230 local terms energy: -42.035613 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -7.517 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -51.347828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.347828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.347828 (E_RNA) where: Base-Base interactions energy: -16.237 where: short stacking energy: -16.237 Base-Backbone interact. energy: -0.001 local terms energy: -35.110197 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -50.482949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.482949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.482949 (E_RNA) where: Base-Base interactions energy: -13.140 where: short stacking energy: -13.140 Base-Backbone interact. energy: -0.058 local terms energy: -37.284156 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -3.592 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: 364 Temperature: 1.050000 Total energy: -47.310507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.310507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.310507 (E_RNA) where: Base-Base interactions energy: -8.869 where: short stacking energy: -8.022 Base-Backbone interact. energy: -0.005 local terms energy: -38.436435 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -48.691537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.691537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.691537 (E_RNA) where: Base-Base interactions energy: -12.572 where: short stacking energy: -12.572 Base-Backbone interact. energy: -0.000 local terms energy: -36.119776 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -4.667 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -43.634565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.634565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.634565 (E_RNA) where: Base-Base interactions energy: -14.017 where: short stacking energy: -9.947 Base-Backbone interact. energy: -0.019 local terms energy: -29.598894 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -44.481891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.481891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.481891 (E_RNA) where: Base-Base interactions energy: -12.211 where: short stacking energy: -12.211 Base-Backbone interact. energy: -0.113 local terms energy: -32.158743 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -0.222 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -45.880242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.880242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.880242 (E_RNA) where: Base-Base interactions energy: -8.497 where: short stacking energy: -8.497 Base-Backbone interact. energy: -0.151 local terms energy: -37.231753 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -5.107 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -40.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.758196 (E_RNA) where: Base-Base interactions energy: -8.948 where: short stacking energy: -8.948 Base-Backbone interact. energy: -0.066 local terms energy: -31.743702 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -8.490 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -36.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.240018 (E_RNA) where: Base-Base interactions energy: -6.091 where: short stacking energy: -6.191 Base-Backbone interact. energy: -0.062 local terms energy: -30.087251 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -8.876 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: 2.285 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -59.234597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.234597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.234597 (E_RNA) where: Base-Base interactions energy: -21.298 where: short stacking energy: -15.517 Base-Backbone interact. energy: -0.174 local terms energy: -37.762479 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -43.760452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.760452 (E_RNA) where: Base-Base interactions energy: -11.505 where: short stacking energy: -11.505 Base-Backbone interact. energy: -0.015 local terms energy: -32.240180 where: bonds (distance) C4'-P energy: -6.779 bonds (distance) P-C4' energy: -10.203 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -49.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.475223 (E_RNA) where: Base-Base interactions energy: -13.482 where: short stacking energy: -13.482 Base-Backbone interact. energy: -0.039 local terms energy: -35.953880 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -51.416757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.416757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.416757 (E_RNA) where: Base-Base interactions energy: -18.393 where: short stacking energy: -12.529 Base-Backbone interact. energy: 0.137 local terms energy: -33.160866 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -49.780011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.780011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.780011 (E_RNA) where: Base-Base interactions energy: -17.512 where: short stacking energy: -8.690 Base-Backbone interact. energy: -0.146 local terms energy: -32.122155 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -8.282 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -8.010 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -44.378270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.378270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.378270 (E_RNA) where: Base-Base interactions energy: -9.039 where: short stacking energy: -7.270 Base-Backbone interact. energy: -0.064 local terms energy: -35.274482 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.988 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -42.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.745323 (E_RNA) where: Base-Base interactions energy: -8.277 where: short stacking energy: -8.277 Base-Backbone interact. energy: -0.100 local terms energy: -34.368278 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -39.335568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.335568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.335568 (E_RNA) where: Base-Base interactions energy: -7.712 where: short stacking energy: -7.712 Base-Backbone interact. energy: -0.101 local terms energy: -31.522366 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -0.178 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: 365 Temperature: 1.300000 Total energy: -48.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.232947 (E_RNA) where: Base-Base interactions energy: -13.564 where: short stacking energy: -13.564 Base-Backbone interact. energy: -0.091 local terms energy: -34.578365 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -2.271 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: 365 Temperature: 1.350000 Total energy: -36.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.722100 (E_RNA) where: Base-Base interactions energy: -6.655 where: short stacking energy: -4.371 Base-Backbone interact. energy: -0.130 local terms energy: -29.937125 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -7.092 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -58.310056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.310056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.310056 (E_RNA) where: Base-Base interactions energy: -15.073 where: short stacking energy: -11.937 Base-Backbone interact. energy: -0.575 local terms energy: -42.661708 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -6.883 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: 366 Temperature: 0.950000 Total energy: -49.330692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.330692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.330692 (E_RNA) where: Base-Base interactions energy: -12.644 where: short stacking energy: -12.644 Base-Backbone interact. energy: -0.001 local terms energy: -36.685608 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -7.013 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -53.410802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.410802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.410802 (E_RNA) where: Base-Base interactions energy: -8.489 where: short stacking energy: -8.489 Base-Backbone interact. energy: -0.023 local terms energy: -44.898844 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -41.567868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.567868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.567868 (E_RNA) where: Base-Base interactions energy: -7.918 where: short stacking energy: -7.918 Base-Backbone interact. energy: -0.268 local terms energy: -33.381517 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -42.977309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.977309 (E_RNA) where: Base-Base interactions energy: -5.906 where: short stacking energy: -0.697 Base-Backbone interact. energy: -0.913 local terms energy: -36.159079 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -8.285 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -42.658775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.658775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.658775 (E_RNA) where: Base-Base interactions energy: -10.060 where: short stacking energy: -7.487 Base-Backbone interact. energy: -0.116 local terms energy: -32.482594 where: bonds (distance) C4'-P energy: -5.685 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -6.792 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -40.518275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.518275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.518275 (E_RNA) where: Base-Base interactions energy: -13.476 where: short stacking energy: -6.678 Base-Backbone interact. energy: -0.025 local terms energy: -27.017722 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.827 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: 4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -40.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.832663 (E_RNA) where: Base-Base interactions energy: -7.759 where: short stacking energy: -7.376 Base-Backbone interact. energy: 1.529 local terms energy: -34.601948 where: bonds (distance) C4'-P energy: -6.638 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -39.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.844411 (E_RNA) where: Base-Base interactions energy: -9.133 where: short stacking energy: -7.426 Base-Backbone interact. energy: -0.004 local terms energy: -30.707064 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -38.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.725689 (E_RNA) where: Base-Base interactions energy: -9.750 where: short stacking energy: -9.750 Base-Backbone interact. energy: -0.189 local terms energy: -28.786983 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -49.350261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.350261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.350261 (E_RNA) where: Base-Base interactions energy: -16.596 where: short stacking energy: -16.596 Base-Backbone interact. energy: -0.135 local terms energy: -32.619713 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -50.650138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.650138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.650138 (E_RNA) where: Base-Base interactions energy: -15.755 where: short stacking energy: -15.755 Base-Backbone interact. energy: -0.005 local terms energy: -34.890439 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -52.816430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.816430 (E_RNA) where: Base-Base interactions energy: -20.907 where: short stacking energy: -10.062 Base-Backbone interact. energy: -0.518 local terms energy: -31.390736 where: bonds (distance) C4'-P energy: -4.724 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -51.192227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.192227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.192227 (E_RNA) where: Base-Base interactions energy: -21.973 where: short stacking energy: -14.546 Base-Backbone interact. energy: -0.018 local terms energy: -29.201718 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -6.232 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -1.248 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: 367 Temperature: 1.100000 Total energy: -43.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.064246 (E_RNA) where: Base-Base interactions energy: -6.798 where: short stacking energy: -4.916 Base-Backbone interact. energy: -0.277 local terms energy: -35.989411 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -43.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.532662 (E_RNA) where: Base-Base interactions energy: -10.910 where: short stacking energy: -10.910 Base-Backbone interact. energy: -0.000 local terms energy: -32.622683 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -47.649669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.649669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.649669 (E_RNA) where: Base-Base interactions energy: -12.746 where: short stacking energy: -12.746 Base-Backbone interact. energy: -0.014 local terms energy: -34.889595 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -40.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.253245 (E_RNA) where: Base-Base interactions energy: -8.676 where: short stacking energy: -8.676 Base-Backbone interact. energy: -0.003 local terms energy: -31.573725 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -9.129 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -0.681 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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -40.600446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.600446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.600446 (E_RNA) where: Base-Base interactions energy: -12.086 where: short stacking energy: -12.086 Base-Backbone interact. energy: -0.019 local terms energy: -28.495644 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -5.426 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -36.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.681088 (E_RNA) where: Base-Base interactions energy: -10.907 where: short stacking energy: -7.470 Base-Backbone interact. energy: -0.208 local terms energy: -25.565700 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -51.451971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.451971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.451971 (E_RNA) where: Base-Base interactions energy: -15.844 where: short stacking energy: -15.744 Base-Backbone interact. energy: -0.285 local terms energy: -35.323090 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -49.204843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.204843 (E_RNA) where: Base-Base interactions energy: -11.972 where: short stacking energy: -11.972 Base-Backbone interact. energy: -0.018 local terms energy: -37.214486 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -51.076600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.076600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.076600 (E_RNA) where: Base-Base interactions energy: -19.976 where: short stacking energy: -9.764 Base-Backbone interact. energy: -0.230 local terms energy: -30.870225 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -46.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.844863 (E_RNA) where: Base-Base interactions energy: -9.359 where: short stacking energy: -9.359 Base-Backbone interact. energy: -0.152 local terms energy: -37.334260 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -5.700 flat angles P-C4'-P energy: -7.466 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -45.585115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.585115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.585115 (E_RNA) where: Base-Base interactions energy: -12.814 where: short stacking energy: -12.814 Base-Backbone interact. energy: -0.240 local terms energy: -32.531140 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -5.824 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -48.743368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.743368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.743368 (E_RNA) where: Base-Base interactions energy: -18.097 where: short stacking energy: -14.995 Base-Backbone interact. energy: 0.973 local terms energy: -31.619379 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -1.686 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -49.866449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.866449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.866449 (E_RNA) where: Base-Base interactions energy: -17.563 where: short stacking energy: -13.950 Base-Backbone interact. energy: -0.158 local terms energy: -32.145880 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -40.067496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.067496 (E_RNA) where: Base-Base interactions energy: -7.076 where: short stacking energy: -5.564 Base-Backbone interact. energy: -0.447 local terms energy: -32.544648 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -3.452 flat angles P-C4'-P energy: -7.491 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -38.727054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.727054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.727054 (E_RNA) where: Base-Base interactions energy: -12.180 where: short stacking energy: -6.427 Base-Backbone interact. energy: -0.193 local terms energy: -26.353614 where: bonds (distance) C4'-P energy: -7.117 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: 5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -40.008718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.008718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.008718 (E_RNA) where: Base-Base interactions energy: -13.328 where: short stacking energy: -10.438 Base-Backbone interact. energy: -0.147 local terms energy: -26.533547 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -7.575 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -59.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.006870 (E_RNA) where: Base-Base interactions energy: -18.484 where: short stacking energy: -13.871 Base-Backbone interact. energy: -0.173 local terms energy: -40.349586 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -53.413233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.413233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.413233 (E_RNA) where: Base-Base interactions energy: -12.570 where: short stacking energy: -12.596 Base-Backbone interact. energy: -0.113 local terms energy: -40.731167 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -55.406985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.406985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.406985 (E_RNA) where: Base-Base interactions energy: -15.959 where: short stacking energy: -15.959 Base-Backbone interact. energy: -0.000 local terms energy: -39.447574 where: bonds (distance) C4'-P energy: -6.369 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -4.965 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: 369 Temperature: 1.050000 Total energy: -47.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.179135 (E_RNA) where: Base-Base interactions energy: -12.051 where: short stacking energy: -12.051 Base-Backbone interact. energy: -0.235 local terms energy: -34.893861 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.909 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -45.044660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.044660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.044660 (E_RNA) where: Base-Base interactions energy: -11.914 where: short stacking energy: -12.048 Base-Backbone interact. energy: -0.056 local terms energy: -33.074728 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -2.175 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: 369 Temperature: 1.150000 Total energy: -43.000112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.000112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.000112 (E_RNA) where: Base-Base interactions energy: -12.395 where: short stacking energy: -12.709 Base-Backbone interact. energy: -0.065 local terms energy: -30.539577 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -42.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.837914 (E_RNA) where: Base-Base interactions energy: -12.050 where: short stacking energy: -12.050 Base-Backbone interact. energy: -0.104 local terms energy: -30.683613 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -40.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.337921 (E_RNA) where: Base-Base interactions energy: -13.135 where: short stacking energy: -11.705 Base-Backbone interact. energy: -0.009 local terms energy: -27.194442 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -3.099 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -1.120 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -42.511877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.511877 (E_RNA) where: Base-Base interactions energy: -13.874 where: short stacking energy: -12.711 Base-Backbone interact. energy: -0.114 local terms energy: -28.524137 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -38.646970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.646970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.646970 (E_RNA) where: Base-Base interactions energy: -7.574 where: short stacking energy: -7.574 Base-Backbone interact. energy: -0.024 local terms energy: -31.048398 where: bonds (distance) C4'-P energy: -4.266 bonds (distance) P-C4' energy: -7.205 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -51.588553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.588553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.588553 (E_RNA) where: Base-Base interactions energy: -16.442 where: short stacking energy: -10.314 Base-Backbone interact. energy: 0.505 local terms energy: -35.651062 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -49.252431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.252431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.252431 (E_RNA) where: Base-Base interactions energy: -12.450 where: short stacking energy: -9.145 Base-Backbone interact. energy: -0.258 local terms energy: -36.544535 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -6.146 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -50.586679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.586679 (E_RNA) where: Base-Base interactions energy: -13.237 where: short stacking energy: -12.530 Base-Backbone interact. energy: -0.085 local terms energy: -37.264707 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -50.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.514933 (E_RNA) where: Base-Base interactions energy: -12.480 where: short stacking energy: -12.480 Base-Backbone interact. energy: -0.000 local terms energy: -38.034257 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -45.521845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.521845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.521845 (E_RNA) where: Base-Base interactions energy: -11.102 where: short stacking energy: -7.559 Base-Backbone interact. energy: -0.158 local terms energy: -34.262293 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -43.515397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.515397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.515397 (E_RNA) where: Base-Base interactions energy: -9.147 where: short stacking energy: -8.367 Base-Backbone interact. energy: -0.214 local terms energy: -34.154060 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -2.959 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -39.279906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.279906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.279906 (E_RNA) where: Base-Base interactions energy: -7.572 where: short stacking energy: -7.834 Base-Backbone interact. energy: -0.212 local terms energy: -31.495300 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -40.278079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.278079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.278079 (E_RNA) where: Base-Base interactions energy: -7.252 where: short stacking energy: -5.034 Base-Backbone interact. energy: -0.057 local terms energy: -32.969086 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -44.214746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.214746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.214746 (E_RNA) where: Base-Base interactions energy: -10.392 where: short stacking energy: -10.364 Base-Backbone interact. energy: -1.067 local terms energy: -32.755386 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -39.897198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.897198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.897198 (E_RNA) where: Base-Base interactions energy: -9.644 where: short stacking energy: -9.393 Base-Backbone interact. energy: -0.466 local terms energy: -29.787379 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -54.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.636440 (E_RNA) where: Base-Base interactions energy: -17.389 where: short stacking energy: -17.389 Base-Backbone interact. energy: -0.005 local terms energy: -37.242780 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -9.281 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -54.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.422563 (E_RNA) where: Base-Base interactions energy: -14.134 where: short stacking energy: -14.134 Base-Backbone interact. energy: -0.052 local terms energy: -40.236658 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -51.083925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.083925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.083925 (E_RNA) where: Base-Base interactions energy: -16.460 where: short stacking energy: -16.460 Base-Backbone interact. energy: -0.001 local terms energy: -34.622325 where: bonds (distance) C4'-P energy: -4.537 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -47.427263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.427263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.427263 (E_RNA) where: Base-Base interactions energy: -14.809 where: short stacking energy: -11.348 Base-Backbone interact. energy: -0.020 local terms energy: -32.598429 where: bonds (distance) C4'-P energy: -5.872 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -47.516599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.516599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.516599 (E_RNA) where: Base-Base interactions energy: -11.645 where: short stacking energy: -11.678 Base-Backbone interact. energy: -0.000 local terms energy: -35.871382 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -7.730 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -47.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.202684 (E_RNA) where: Base-Base interactions energy: -17.376 where: short stacking energy: -13.352 Base-Backbone interact. energy: -0.082 local terms energy: -29.744772 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -38.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.557882 (E_RNA) where: Base-Base interactions energy: -9.303 where: short stacking energy: -9.303 Base-Backbone interact. energy: -0.112 local terms energy: -29.143543 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -7.386 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -42.056831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.056831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.056831 (E_RNA) where: Base-Base interactions energy: -11.841 where: short stacking energy: -11.653 Base-Backbone interact. energy: -0.089 local terms energy: -30.126693 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -37.810633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.810633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.810633 (E_RNA) where: Base-Base interactions energy: -8.852 where: short stacking energy: -8.852 Base-Backbone interact. energy: -0.008 local terms energy: -28.950712 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -38.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.803460 (E_RNA) where: Base-Base interactions energy: -6.419 where: short stacking energy: -6.419 Base-Backbone interact. energy: -1.196 local terms energy: -31.188176 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -7.010 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -55.077117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.077117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.077117 (E_RNA) where: Base-Base interactions energy: -15.202 where: short stacking energy: -15.202 Base-Backbone interact. energy: -0.005 local terms energy: -39.870401 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -57.172987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.172987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.172987 (E_RNA) where: Base-Base interactions energy: -17.462 where: short stacking energy: -15.415 Base-Backbone interact. energy: -0.011 local terms energy: -39.700230 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -53.513696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.513696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.513696 (E_RNA) where: Base-Base interactions energy: -21.133 where: short stacking energy: -17.393 Base-Backbone interact. energy: -0.039 local terms energy: -32.340729 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -47.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.771268 (E_RNA) where: Base-Base interactions energy: -13.321 where: short stacking energy: -13.321 Base-Backbone interact. energy: 0.036 local terms energy: -34.485641 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -46.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.357166 (E_RNA) where: Base-Base interactions energy: -13.609 where: short stacking energy: -13.609 Base-Backbone interact. energy: -0.106 local terms energy: -32.642023 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -45.236660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.236660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.236660 (E_RNA) where: Base-Base interactions energy: -13.035 where: short stacking energy: -12.646 Base-Backbone interact. energy: -0.081 local terms energy: -32.121196 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -6.905 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -3.836 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -46.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.139474 (E_RNA) where: Base-Base interactions energy: -15.902 where: short stacking energy: -8.329 Base-Backbone interact. energy: -0.261 local terms energy: -29.976885 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -4.638 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 0.023 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -43.604689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.604689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.604689 (E_RNA) where: Base-Base interactions energy: -11.250 where: short stacking energy: -8.981 Base-Backbone interact. energy: -0.589 local terms energy: -31.765394 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -8.638 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -39.607826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.607826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.607826 (E_RNA) where: Base-Base interactions energy: -12.106 where: short stacking energy: -10.855 Base-Backbone interact. energy: -0.270 local terms energy: -27.231205 where: bonds (distance) C4'-P energy: -5.632 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -6.917 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -38.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.829823 (E_RNA) where: Base-Base interactions energy: -8.598 where: short stacking energy: -7.065 Base-Backbone interact. energy: -0.121 local terms energy: -30.111346 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: 1.072 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: 373 Temperature: 0.900000 Total energy: -55.626886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.626886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.626886 (E_RNA) where: Base-Base interactions energy: -18.855 where: short stacking energy: -14.917 Base-Backbone interact. energy: -0.337 local terms energy: -36.434928 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -47.657638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.657638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.657638 (E_RNA) where: Base-Base interactions energy: -12.478 where: short stacking energy: -12.621 Base-Backbone interact. energy: -0.111 local terms energy: -35.068706 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -52.156826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.156826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.156826 (E_RNA) where: Base-Base interactions energy: -15.106 where: short stacking energy: -15.106 Base-Backbone interact. energy: -0.009 local terms energy: -37.041448 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -48.322976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.322976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.322976 (E_RNA) where: Base-Base interactions energy: -14.068 where: short stacking energy: -14.068 Base-Backbone interact. energy: -0.078 local terms energy: -34.176634 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -1.454 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -47.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.456250 (E_RNA) where: Base-Base interactions energy: -15.681 where: short stacking energy: -9.715 Base-Backbone interact. energy: -0.166 local terms energy: -31.609155 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -5.580 flat angles P-C4'-P energy: -8.027 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -44.486578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.486578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.486578 (E_RNA) where: Base-Base interactions energy: -8.135 where: short stacking energy: -8.135 Base-Backbone interact. energy: -0.099 local terms energy: -36.252248 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -2.103 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: 373 Temperature: 1.200000 Total energy: -42.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.387024 (E_RNA) where: Base-Base interactions energy: -7.554 where: short stacking energy: -7.554 Base-Backbone interact. energy: -0.100 local terms energy: -34.733198 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -37.751099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.751099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.751099 (E_RNA) where: Base-Base interactions energy: -6.349 where: short stacking energy: -6.224 Base-Backbone interact. energy: -0.288 local terms energy: -31.113605 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -7.461 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -43.750824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.750824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.750824 (E_RNA) where: Base-Base interactions energy: -8.606 where: short stacking energy: -8.606 Base-Backbone interact. energy: -0.000 local terms energy: -35.144081 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -38.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.868676 (E_RNA) where: Base-Base interactions energy: -11.923 where: short stacking energy: -10.374 Base-Backbone interact. energy: 1.202 local terms energy: -28.147680 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -5.388 flat angles P-C4'-P energy: -5.074 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -51.819511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.819511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.819511 (E_RNA) where: Base-Base interactions energy: -11.134 where: short stacking energy: -11.134 Base-Backbone interact. energy: -0.009 local terms energy: -40.676643 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -7.751 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -52.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.376628 (E_RNA) where: Base-Base interactions energy: -15.482 where: short stacking energy: -15.482 Base-Backbone interact. energy: -0.104 local terms energy: -36.790439 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -8.161 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -56.104756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.104756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.104756 (E_RNA) where: Base-Base interactions energy: -15.805 where: short stacking energy: -15.805 Base-Backbone interact. energy: -0.030 local terms energy: -40.270497 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -7.035 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -45.159832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.159832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.159832 (E_RNA) where: Base-Base interactions energy: -13.845 where: short stacking energy: -12.369 Base-Backbone interact. energy: -0.072 local terms energy: -31.243101 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -49.940647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.940647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.940647 (E_RNA) where: Base-Base interactions energy: -18.241 where: short stacking energy: -17.652 Base-Backbone interact. energy: -0.009 local terms energy: -31.690183 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.825 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -0.728 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -41.438136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.438136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.438136 (E_RNA) where: Base-Base interactions energy: -8.048 where: short stacking energy: -8.048 Base-Backbone interact. energy: 0.723 local terms energy: -34.113102 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -5.916 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -45.016992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.016992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.016992 (E_RNA) where: Base-Base interactions energy: -9.129 where: short stacking energy: -9.129 Base-Backbone interact. energy: -0.023 local terms energy: -35.865624 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -37.638392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.638392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.638392 (E_RNA) where: Base-Base interactions energy: -5.948 where: short stacking energy: -5.948 Base-Backbone interact. energy: -0.050 local terms energy: -31.640529 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -35.572262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.572262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.572262 (E_RNA) where: Base-Base interactions energy: -7.642 where: short stacking energy: -4.659 Base-Backbone interact. energy: -0.138 local terms energy: -27.791969 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -6.693 flat angles C4'-P-C4' energy: -7.051 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: 1.802 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -35.392778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.392778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.392778 (E_RNA) where: Base-Base interactions energy: -3.672 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.153 local terms energy: -31.567663 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: 1.689 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -51.495790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.495790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.495790 (E_RNA) where: Base-Base interactions energy: -16.734 where: short stacking energy: -16.734 Base-Backbone interact. energy: -0.053 local terms energy: -34.708467 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -4.954 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -54.945656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.945656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.945656 (E_RNA) where: Base-Base interactions energy: -15.991 where: short stacking energy: -15.991 Base-Backbone interact. energy: -0.067 local terms energy: -38.887790 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -49.797744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.797744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.797744 (E_RNA) where: Base-Base interactions energy: -14.791 where: short stacking energy: -14.791 Base-Backbone interact. energy: -0.053 local terms energy: -34.953653 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -45.367347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.367347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.367347 (E_RNA) where: Base-Base interactions energy: -9.521 where: short stacking energy: -9.054 Base-Backbone interact. energy: -0.001 local terms energy: -35.845588 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -3.400 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -44.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.205342 (E_RNA) where: Base-Base interactions energy: -8.427 where: short stacking energy: -5.982 Base-Backbone interact. energy: -0.009 local terms energy: -35.768601 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -46.681712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.681712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.681712 (E_RNA) where: Base-Base interactions energy: -12.235 where: short stacking energy: -10.871 Base-Backbone interact. energy: -0.202 local terms energy: -34.244765 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -49.004438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.004438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.004438 (E_RNA) where: Base-Base interactions energy: -15.665 where: short stacking energy: -15.919 Base-Backbone interact. energy: -0.016 local terms energy: -33.324266 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -5.848 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -40.794206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.794206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.794206 (E_RNA) where: Base-Base interactions energy: -10.991 where: short stacking energy: -7.086 Base-Backbone interact. energy: 0.662 local terms energy: -30.464868 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -37.120837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.120837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.120837 (E_RNA) where: Base-Base interactions energy: -5.926 where: short stacking energy: -2.532 Base-Backbone interact. energy: -0.082 local terms energy: -31.112491 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -33.269710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.269710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.269710 (E_RNA) where: Base-Base interactions energy: -6.945 where: short stacking energy: -6.945 Base-Backbone interact. energy: -0.009 local terms energy: -26.315031 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: 5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -58.382211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.382211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.382211 (E_RNA) where: Base-Base interactions energy: -17.185 where: short stacking energy: -17.185 Base-Backbone interact. energy: -0.187 local terms energy: -41.010863 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.646 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -49.197085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.197085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.197085 (E_RNA) where: Base-Base interactions energy: -16.121 where: short stacking energy: -12.226 Base-Backbone interact. energy: -0.001 local terms energy: -33.075454 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -5.878 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -48.435164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.435164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.435164 (E_RNA) where: Base-Base interactions energy: -15.435 where: short stacking energy: -11.656 Base-Backbone interact. energy: -0.152 local terms energy: -32.847299 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -6.200 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -49.220430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.220430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.220430 (E_RNA) where: Base-Base interactions energy: -14.549 where: short stacking energy: -12.462 Base-Backbone interact. energy: -0.194 local terms energy: -34.477495 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -45.919564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.919564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.919564 (E_RNA) where: Base-Base interactions energy: -10.805 where: short stacking energy: -10.229 Base-Backbone interact. energy: -0.056 local terms energy: -35.058943 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -43.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.698876 (E_RNA) where: Base-Base interactions energy: -11.061 where: short stacking energy: -9.192 Base-Backbone interact. energy: -0.009 local terms energy: -32.629078 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -44.601047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.601047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.601047 (E_RNA) where: Base-Base interactions energy: -16.522 where: short stacking energy: -10.289 Base-Backbone interact. energy: -0.189 local terms energy: -27.889899 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -44.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.285677 (E_RNA) where: Base-Base interactions energy: -14.859 where: short stacking energy: -3.474 Base-Backbone interact. energy: 0.491 local terms energy: -29.917519 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -39.996942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.996942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.996942 (E_RNA) where: Base-Base interactions energy: -13.675 where: short stacking energy: -8.264 Base-Backbone interact. energy: -0.045 local terms energy: -26.276573 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -6.165 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -40.899638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.899638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.899638 (E_RNA) where: Base-Base interactions energy: -16.199 where: short stacking energy: -15.286 Base-Backbone interact. energy: -0.295 local terms energy: -24.405511 where: bonds (distance) C4'-P energy: -6.980 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -1.237 tors. eta vs tors. theta energy: 0.367 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: 377 Temperature: 0.900000 Total energy: -56.605042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.605042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.605042 (E_RNA) where: Base-Base interactions energy: -16.639 where: short stacking energy: -13.381 Base-Backbone interact. energy: -0.138 local terms energy: -39.827304 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -2.664 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -54.610394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.610394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.610394 (E_RNA) where: Base-Base interactions energy: -14.712 where: short stacking energy: -14.712 Base-Backbone interact. energy: 0.136 local terms energy: -40.034028 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -45.919810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.919810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.919810 (E_RNA) where: Base-Base interactions energy: -11.876 where: short stacking energy: -11.876 Base-Backbone interact. energy: -0.064 local terms energy: -33.979957 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -48.405502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.405502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.405502 (E_RNA) where: Base-Base interactions energy: -17.895 where: short stacking energy: -14.834 Base-Backbone interact. energy: -0.002 local terms energy: -30.509271 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -6.512 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -44.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.412757 (E_RNA) where: Base-Base interactions energy: -13.328 where: short stacking energy: -9.741 Base-Backbone interact. energy: -0.062 local terms energy: -31.022782 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -7.377 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -6.848 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -46.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.501663 (E_RNA) where: Base-Base interactions energy: -12.270 where: short stacking energy: -12.270 Base-Backbone interact. energy: -0.005 local terms energy: -34.226937 where: bonds (distance) C4'-P energy: -4.770 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -44.643839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.643839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.643839 (E_RNA) where: Base-Base interactions energy: -15.185 where: short stacking energy: -9.873 Base-Backbone interact. energy: -0.194 local terms energy: -29.265391 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -8.233 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -40.429015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.429015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.429015 (E_RNA) where: Base-Base interactions energy: -14.372 where: short stacking energy: -9.900 Base-Backbone interact. energy: -0.057 local terms energy: -25.999837 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -7.334 flat angles C4'-P-C4' energy: -1.530 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -39.761768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.761768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.761768 (E_RNA) where: Base-Base interactions energy: -10.501 where: short stacking energy: -6.973 Base-Backbone interact. energy: -0.075 local terms energy: -29.185633 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -38.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.894406 (E_RNA) where: Base-Base interactions energy: -9.027 where: short stacking energy: -7.802 Base-Backbone interact. energy: -0.014 local terms energy: -29.852610 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -6.169 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -54.117153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.117153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.117153 (E_RNA) where: Base-Base interactions energy: -19.576 where: short stacking energy: -16.377 Base-Backbone interact. energy: -0.001 local terms energy: -34.540269 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -52.114640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.114640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.114640 (E_RNA) where: Base-Base interactions energy: -13.214 where: short stacking energy: -10.080 Base-Backbone interact. energy: -0.110 local terms energy: -38.791238 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -47.862710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.862710 (E_RNA) where: Base-Base interactions energy: -14.251 where: short stacking energy: -14.251 Base-Backbone interact. energy: -0.242 local terms energy: -33.369580 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -51.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.121692 (E_RNA) where: Base-Base interactions energy: -16.090 where: short stacking energy: -16.090 Base-Backbone interact. energy: -0.030 local terms energy: -35.000903 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -46.658305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.658305 (E_RNA) where: Base-Base interactions energy: -11.236 where: short stacking energy: -11.236 Base-Backbone interact. energy: -0.045 local terms energy: -35.377696 where: bonds (distance) C4'-P energy: -7.884 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -44.608597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.608597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.608597 (E_RNA) where: Base-Base interactions energy: -11.583 where: short stacking energy: -7.314 Base-Backbone interact. energy: -0.211 local terms energy: -32.814295 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -6.600 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -47.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.177910 (E_RNA) where: Base-Base interactions energy: -10.889 where: short stacking energy: -10.889 Base-Backbone interact. energy: -0.079 local terms energy: -36.209738 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -40.223433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.223433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.223433 (E_RNA) where: Base-Base interactions energy: -4.605 where: short stacking energy: -4.605 Base-Backbone interact. energy: -0.114 local terms energy: -35.504182 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -1.805 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -41.251887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.251887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.251887 (E_RNA) where: Base-Base interactions energy: -7.801 where: short stacking energy: -5.747 Base-Backbone interact. energy: -0.064 local terms energy: -33.386855 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -37.321525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.321525 (E_RNA) where: Base-Base interactions energy: -8.261 where: short stacking energy: -8.261 Base-Backbone interact. energy: -0.103 local terms energy: -28.957087 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -53.716473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.716473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.716473 (E_RNA) where: Base-Base interactions energy: -15.110 where: short stacking energy: -15.110 Base-Backbone interact. energy: -0.038 local terms energy: -38.568489 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -2.242 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -47.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.366741 (E_RNA) where: Base-Base interactions energy: -11.014 where: short stacking energy: -11.014 Base-Backbone interact. energy: -0.015 local terms energy: -36.337644 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -46.818520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.818520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.818520 (E_RNA) where: Base-Base interactions energy: -7.646 where: short stacking energy: -7.646 Base-Backbone interact. energy: -0.136 local terms energy: -39.035829 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -1.121 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -52.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.453488 (E_RNA) where: Base-Base interactions energy: -15.770 where: short stacking energy: -15.770 Base-Backbone interact. energy: -0.090 local terms energy: -36.593066 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -2.660 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -50.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.058962 (E_RNA) where: Base-Base interactions energy: -14.856 where: short stacking energy: -10.285 Base-Backbone interact. energy: 0.814 local terms energy: -36.016344 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -43.979832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.979832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.979832 (E_RNA) where: Base-Base interactions energy: -8.149 where: short stacking energy: -8.149 Base-Backbone interact. energy: -0.060 local terms energy: -35.770970 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -5.333 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -45.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.242644 (E_RNA) where: Base-Base interactions energy: -9.813 where: short stacking energy: -9.499 Base-Backbone interact. energy: -0.212 local terms energy: -35.217502 where: bonds (distance) C4'-P energy: -8.551 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -39.195769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.195769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.195769 (E_RNA) where: Base-Base interactions energy: -7.784 where: short stacking energy: -7.784 Base-Backbone interact. energy: -0.021 local terms energy: -31.391415 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -5.609 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -39.792786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.792786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.792786 (E_RNA) where: Base-Base interactions energy: -9.570 where: short stacking energy: -9.570 Base-Backbone interact. energy: -0.025 local terms energy: -30.197681 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -5.148 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -34.794143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.794143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.794143 (E_RNA) where: Base-Base interactions energy: -8.557 where: short stacking energy: -8.557 Base-Backbone interact. energy: -0.122 local terms energy: -26.115357 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -3.197 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: 1.225 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -54.986059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.986059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.986059 (E_RNA) where: Base-Base interactions energy: -15.509 where: short stacking energy: -13.403 Base-Backbone interact. energy: -2.338 local terms energy: -37.138810 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -54.561649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.561649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.561649 (E_RNA) where: Base-Base interactions energy: -16.701 where: short stacking energy: -14.948 Base-Backbone interact. energy: -0.012 local terms energy: -37.848503 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -49.297623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.297623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.297623 (E_RNA) where: Base-Base interactions energy: -10.293 where: short stacking energy: -8.819 Base-Backbone interact. energy: -0.086 local terms energy: -38.918239 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -7.971 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: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -44.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.181291 (E_RNA) where: Base-Base interactions energy: -18.246 where: short stacking energy: -12.495 Base-Backbone interact. energy: -0.275 local terms energy: -25.659950 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -7.344 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -5.712 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -45.801332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.801332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.801332 (E_RNA) where: Base-Base interactions energy: -11.237 where: short stacking energy: -11.237 Base-Backbone interact. energy: -0.105 local terms energy: -34.459399 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -4.325 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -43.075032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.075032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.075032 (E_RNA) where: Base-Base interactions energy: -10.765 where: short stacking energy: -11.122 Base-Backbone interact. energy: -0.109 local terms energy: -32.200802 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 0.724 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -42.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.904366 (E_RNA) where: Base-Base interactions energy: -8.535 where: short stacking energy: -4.738 Base-Backbone interact. energy: -0.365 local terms energy: -34.004152 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -46.564121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.564121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.564121 (E_RNA) where: Base-Base interactions energy: -12.401 where: short stacking energy: -12.401 Base-Backbone interact. energy: -0.049 local terms energy: -34.114925 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -39.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.526738 (E_RNA) where: Base-Base interactions energy: -7.162 where: short stacking energy: -7.162 Base-Backbone interact. energy: -0.092 local terms energy: -32.272639 where: bonds (distance) C4'-P energy: -7.070 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -1.348 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -34.244062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.244062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.244062 (E_RNA) where: Base-Base interactions energy: -9.325 where: short stacking energy: -3.279 Base-Backbone interact. energy: -0.183 local terms energy: -24.735481 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -5.417 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -0.023 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -51.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.106781 (E_RNA) where: Base-Base interactions energy: -12.692 where: short stacking energy: -12.692 Base-Backbone interact. energy: 0.500 local terms energy: -38.914368 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -51.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.494206 (E_RNA) where: Base-Base interactions energy: -13.606 where: short stacking energy: -9.438 Base-Backbone interact. energy: -0.725 local terms energy: -37.162960 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -50.114776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.114776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.114776 (E_RNA) where: Base-Base interactions energy: -11.781 where: short stacking energy: -11.418 Base-Backbone interact. energy: -1.075 local terms energy: -37.258868 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -49.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.719397 (E_RNA) where: Base-Base interactions energy: -9.654 where: short stacking energy: -4.408 Base-Backbone interact. energy: -0.010 local terms energy: -40.054978 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -47.775160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.775160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.775160 (E_RNA) where: Base-Base interactions energy: -12.142 where: short stacking energy: -12.305 Base-Backbone interact. energy: -0.054 local terms energy: -35.579769 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -42.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.614093 (E_RNA) where: Base-Base interactions energy: -10.837 where: short stacking energy: -5.575 Base-Backbone interact. energy: -0.011 local terms energy: -31.765840 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -41.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.178608 (E_RNA) where: Base-Base interactions energy: -8.078 where: short stacking energy: -8.078 Base-Backbone interact. energy: -0.083 local terms energy: -33.017711 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -39.290532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.290532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.290532 (E_RNA) where: Base-Base interactions energy: -7.308 where: short stacking energy: -7.308 Base-Backbone interact. energy: -0.000 local terms energy: -31.982830 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -5.691 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -37.768975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.768975 (E_RNA) where: Base-Base interactions energy: -11.826 where: short stacking energy: -11.826 Base-Backbone interact. energy: -0.327 local terms energy: -25.616151 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: 1.058 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -40.566834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.566834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.566834 (E_RNA) where: Base-Base interactions energy: -8.130 where: short stacking energy: -8.130 Base-Backbone interact. energy: -0.004 local terms energy: -32.433088 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -6.591 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -54.979050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.979050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.979050 (E_RNA) where: Base-Base interactions energy: -18.149 where: short stacking energy: -17.476 Base-Backbone interact. energy: 1.521 local terms energy: -38.351044 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -4.980 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -57.929632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.929632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.929632 (E_RNA) where: Base-Base interactions energy: -18.333 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.111 local terms energy: -39.485499 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -51.484828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.484828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.484828 (E_RNA) where: Base-Base interactions energy: -14.764 where: short stacking energy: -14.764 Base-Backbone interact. energy: -0.082 local terms energy: -36.638556 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -49.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.324403 (E_RNA) where: Base-Base interactions energy: -15.605 where: short stacking energy: -10.980 Base-Backbone interact. energy: -0.141 local terms energy: -33.578437 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -6.143 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -44.970702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.970702 (E_RNA) where: Base-Base interactions energy: -14.624 where: short stacking energy: -11.654 Base-Backbone interact. energy: -0.224 local terms energy: -30.122714 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -4.896 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -43.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.144117 (E_RNA) where: Base-Base interactions energy: -11.174 where: short stacking energy: -11.174 Base-Backbone interact. energy: -0.019 local terms energy: -31.950687 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -42.863455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.863455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.863455 (E_RNA) where: Base-Base interactions energy: -13.164 where: short stacking energy: -8.301 Base-Backbone interact. energy: -0.183 local terms energy: -29.516538 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -40.335461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.335461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.335461 (E_RNA) where: Base-Base interactions energy: -7.688 where: short stacking energy: -7.740 Base-Backbone interact. energy: -0.020 local terms energy: -32.627996 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -41.644639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.644639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.644639 (E_RNA) where: Base-Base interactions energy: -17.437 where: short stacking energy: -9.912 Base-Backbone interact. energy: 0.252 local terms energy: -24.460102 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -2.932 flat angles P-C4'-P energy: -2.593 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -37.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.041595 (E_RNA) where: Base-Base interactions energy: -6.875 where: short stacking energy: -6.875 Base-Backbone interact. energy: -0.055 local terms energy: -30.111535 where: bonds (distance) C4'-P energy: -5.164 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -53.948347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.948347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.948347 (E_RNA) where: Base-Base interactions energy: -14.793 where: short stacking energy: -8.403 Base-Backbone interact. energy: -0.360 local terms energy: -38.795175 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -52.471053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.471053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.471053 (E_RNA) where: Base-Base interactions energy: -20.884 where: short stacking energy: -9.915 Base-Backbone interact. energy: -0.167 local terms energy: -31.420162 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -48.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.120266 (E_RNA) where: Base-Base interactions energy: -11.385 where: short stacking energy: -9.868 Base-Backbone interact. energy: -0.005 local terms energy: -36.729691 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -45.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.209249 (E_RNA) where: Base-Base interactions energy: -5.994 where: short stacking energy: -6.509 Base-Backbone interact. energy: -0.081 local terms energy: -39.133760 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -43.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.636451 (E_RNA) where: Base-Base interactions energy: -9.746 where: short stacking energy: -9.746 Base-Backbone interact. energy: -0.101 local terms energy: -33.788824 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -41.377610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.377610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.377610 (E_RNA) where: Base-Base interactions energy: -10.071 where: short stacking energy: -9.813 Base-Backbone interact. energy: -0.145 local terms energy: -31.161941 where: bonds (distance) C4'-P energy: -7.665 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -41.575535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.575535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.575535 (E_RNA) where: Base-Base interactions energy: -4.479 where: short stacking energy: -4.508 Base-Backbone interact. energy: -0.062 local terms energy: -37.034328 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -47.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.983209 (E_RNA) where: Base-Base interactions energy: -17.786 where: short stacking energy: -13.683 Base-Backbone interact. energy: -0.138 local terms energy: -30.058595 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -6.334 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -40.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.942323 (E_RNA) where: Base-Base interactions energy: -6.306 where: short stacking energy: -6.306 Base-Backbone interact. energy: -0.190 local terms energy: -34.446509 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -44.712251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.712251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.712251 (E_RNA) where: Base-Base interactions energy: -14.242 where: short stacking energy: -13.001 Base-Backbone interact. energy: -0.021 local terms energy: -30.448955 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -5.225 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -55.911648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.911648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.911648 (E_RNA) where: Base-Base interactions energy: -18.625 where: short stacking energy: -13.397 Base-Backbone interact. energy: 0.461 local terms energy: -37.747646 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -4.402 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -52.424207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.424207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.424207 (E_RNA) where: Base-Base interactions energy: -15.665 where: short stacking energy: -15.665 Base-Backbone interact. energy: -0.570 local terms energy: -36.189380 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -49.345310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.345310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.345310 (E_RNA) where: Base-Base interactions energy: -11.424 where: short stacking energy: -8.182 Base-Backbone interact. energy: -0.552 local terms energy: -37.369147 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -44.868756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.868756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.868756 (E_RNA) where: Base-Base interactions energy: -6.297 where: short stacking energy: -6.297 Base-Backbone interact. energy: -0.212 local terms energy: -38.359576 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -42.181067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.181067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.181067 (E_RNA) where: Base-Base interactions energy: -11.396 where: short stacking energy: -11.396 Base-Backbone interact. energy: -0.008 local terms energy: -30.776946 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: 2.174 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -46.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.991062 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.048 local terms energy: -34.353827 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -45.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.140425 (E_RNA) where: Base-Base interactions energy: -11.979 where: short stacking energy: -7.168 Base-Backbone interact. energy: -0.051 local terms energy: -33.110540 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -36.361472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.361472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.361472 (E_RNA) where: Base-Base interactions energy: -4.128 where: short stacking energy: -4.228 Base-Backbone interact. energy: -0.308 local terms energy: -31.925645 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -5.317 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -39.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.809260 (E_RNA) where: Base-Base interactions energy: -6.615 where: short stacking energy: -6.615 Base-Backbone interact. energy: -0.170 local terms energy: -33.024724 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -8.479 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -37.571846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.571846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.571846 (E_RNA) where: Base-Base interactions energy: -9.820 where: short stacking energy: -3.156 Base-Backbone interact. energy: -0.152 local terms energy: -27.599984 where: bonds (distance) C4'-P energy: -7.445 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -55.051828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.051828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.051828 (E_RNA) where: Base-Base interactions energy: -16.926 where: short stacking energy: -16.926 Base-Backbone interact. energy: -0.021 local terms energy: -38.104407 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -46.522799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.522799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.522799 (E_RNA) where: Base-Base interactions energy: -13.714 where: short stacking energy: -13.429 Base-Backbone interact. energy: -0.218 local terms energy: -32.590999 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -45.128838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.128838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.128838 (E_RNA) where: Base-Base interactions energy: -15.507 where: short stacking energy: -10.624 Base-Backbone interact. energy: -0.178 local terms energy: -29.443496 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -4.424 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -53.000827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.000827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.000827 (E_RNA) where: Base-Base interactions energy: -11.913 where: short stacking energy: -11.913 Base-Backbone interact. energy: -0.001 local terms energy: -41.086985 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -46.041699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.041699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.041699 (E_RNA) where: Base-Base interactions energy: -10.139 where: short stacking energy: -9.430 Base-Backbone interact. energy: -0.084 local terms energy: -35.819181 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -47.047247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.047247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.047247 (E_RNA) where: Base-Base interactions energy: -15.817 where: short stacking energy: -6.168 Base-Backbone interact. energy: -0.051 local terms energy: -31.178884 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -42.515683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.515683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.515683 (E_RNA) where: Base-Base interactions energy: -6.205 where: short stacking energy: -3.807 Base-Backbone interact. energy: -0.787 local terms energy: -35.523783 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -40.966134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.966134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.966134 (E_RNA) where: Base-Base interactions energy: -8.147 where: short stacking energy: -8.147 Base-Backbone interact. energy: -0.075 local terms energy: -32.744456 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: 4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -42.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.388532 (E_RNA) where: Base-Base interactions energy: -11.875 where: short stacking energy: -11.875 Base-Backbone interact. energy: 0.291 local terms energy: -30.805009 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -0.415 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -36.687452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.687452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.687452 (E_RNA) where: Base-Base interactions energy: -8.110 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.438 local terms energy: -28.140112 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -53.555953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.555953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.555953 (E_RNA) where: Base-Base interactions energy: -18.427 where: short stacking energy: -16.169 Base-Backbone interact. energy: -0.071 local terms energy: -35.057521 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -5.711 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -53.202166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.202166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.202166 (E_RNA) where: Base-Base interactions energy: -16.151 where: short stacking energy: -14.945 Base-Backbone interact. energy: -0.021 local terms energy: -37.030164 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -53.133254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.133254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.133254 (E_RNA) where: Base-Base interactions energy: -14.455 where: short stacking energy: -12.797 Base-Backbone interact. energy: -0.001 local terms energy: -38.678118 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -49.174500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.174500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.174500 (E_RNA) where: Base-Base interactions energy: -12.727 where: short stacking energy: -12.727 Base-Backbone interact. energy: -0.036 local terms energy: -36.412077 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -46.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.549440 (E_RNA) where: Base-Base interactions energy: -6.661 where: short stacking energy: -6.661 Base-Backbone interact. energy: 0.178 local terms energy: -40.066700 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -49.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.475735 (E_RNA) where: Base-Base interactions energy: -14.799 where: short stacking energy: -14.799 Base-Backbone interact. energy: -0.026 local terms energy: -34.650461 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -44.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.433366 (E_RNA) where: Base-Base interactions energy: -12.225 where: short stacking energy: -10.184 Base-Backbone interact. energy: -0.892 local terms energy: -31.316481 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -43.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.015273 (E_RNA) where: Base-Base interactions energy: -12.648 where: short stacking energy: -11.622 Base-Backbone interact. energy: -0.091 local terms energy: -30.275474 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -40.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.025839 (E_RNA) where: Base-Base interactions energy: -13.538 where: short stacking energy: -12.293 Base-Backbone interact. energy: 0.125 local terms energy: -26.612828 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -6.860 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -39.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.982133 (E_RNA) where: Base-Base interactions energy: -6.912 where: short stacking energy: -6.912 Base-Backbone interact. energy: -0.009 local terms energy: -33.060580 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -51.073739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.073739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.073739 (E_RNA) where: Base-Base interactions energy: -17.892 where: short stacking energy: -11.044 Base-Backbone interact. energy: -0.093 local terms energy: -33.088212 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -49.081581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.081581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.081581 (E_RNA) where: Base-Base interactions energy: -15.058 where: short stacking energy: -12.735 Base-Backbone interact. energy: -0.063 local terms energy: -33.960408 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -3.364 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: 387 Temperature: 1.000000 Total energy: -48.900295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.900295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.900295 (E_RNA) where: Base-Base interactions energy: -15.516 where: short stacking energy: -9.511 Base-Backbone interact. energy: -0.336 local terms energy: -33.048213 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -7.212 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -44.948713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.948713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.948713 (E_RNA) where: Base-Base interactions energy: -14.931 where: short stacking energy: -11.483 Base-Backbone interact. energy: -0.139 local terms energy: -29.878770 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -45.413973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.413973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.413973 (E_RNA) where: Base-Base interactions energy: -13.616 where: short stacking energy: -12.424 Base-Backbone interact. energy: -0.029 local terms energy: -31.768839 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -50.306381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.306381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.306381 (E_RNA) where: Base-Base interactions energy: -15.459 where: short stacking energy: -13.186 Base-Backbone interact. energy: -0.051 local terms energy: -34.796932 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -8.309 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -3.476 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -45.257066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.257066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.257066 (E_RNA) where: Base-Base interactions energy: -9.950 where: short stacking energy: -9.950 Base-Backbone interact. energy: -0.010 local terms energy: -35.296928 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -41.744255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.744255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.744255 (E_RNA) where: Base-Base interactions energy: -9.601 where: short stacking energy: -9.601 Base-Backbone interact. energy: -0.041 local terms energy: -32.102561 where: bonds (distance) C4'-P energy: -7.643 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -41.936915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.936915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.936915 (E_RNA) where: Base-Base interactions energy: -15.161 where: short stacking energy: -9.786 Base-Backbone interact. energy: 0.223 local terms energy: -26.999111 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -4.933 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -42.965459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.965459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.965459 (E_RNA) where: Base-Base interactions energy: -10.952 where: short stacking energy: -10.952 Base-Backbone interact. energy: -0.007 local terms energy: -32.005887 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -52.518902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.518902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.518902 (E_RNA) where: Base-Base interactions energy: -14.331 where: short stacking energy: -14.331 Base-Backbone interact. energy: -0.001 local terms energy: -38.186543 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -50.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.434987 (E_RNA) where: Base-Base interactions energy: -13.413 where: short stacking energy: -10.541 Base-Backbone interact. energy: -0.305 local terms energy: -36.716877 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -53.638185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.638185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.638185 (E_RNA) where: Base-Base interactions energy: -19.008 where: short stacking energy: -16.873 Base-Backbone interact. energy: -0.106 local terms energy: -34.523812 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -5.493 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -51.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.686023 (E_RNA) where: Base-Base interactions energy: -16.930 where: short stacking energy: -16.930 Base-Backbone interact. energy: -0.042 local terms energy: -34.713639 where: bonds (distance) C4'-P energy: -4.751 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -43.992341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.992341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.992341 (E_RNA) where: Base-Base interactions energy: -6.445 where: short stacking energy: -6.445 Base-Backbone interact. energy: -0.005 local terms energy: -37.542125 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -42.913675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.913675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.913675 (E_RNA) where: Base-Base interactions energy: -11.503 where: short stacking energy: -7.086 Base-Backbone interact. energy: -0.069 local terms energy: -31.341557 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -5.441 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -38.799645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.799645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.799645 (E_RNA) where: Base-Base interactions energy: -5.329 where: short stacking energy: -5.329 Base-Backbone interact. energy: -0.135 local terms energy: -33.336376 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -0.678 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -40.597448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.597448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.597448 (E_RNA) where: Base-Base interactions energy: -8.755 where: short stacking energy: -8.755 Base-Backbone interact. energy: -0.708 local terms energy: -31.134004 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -39.297901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.297901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.297901 (E_RNA) where: Base-Base interactions energy: -6.206 where: short stacking energy: -6.206 Base-Backbone interact. energy: -0.007 local terms energy: -33.084269 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -5.876 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -36.439983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.439983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.439983 (E_RNA) where: Base-Base interactions energy: -4.636 where: short stacking energy: -4.636 Base-Backbone interact. energy: -0.038 local terms energy: -31.765723 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -57.822555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.822555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.822555 (E_RNA) where: Base-Base interactions energy: -17.271 where: short stacking energy: -15.247 Base-Backbone interact. energy: -0.056 local terms energy: -40.494976 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -6.388 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -49.479781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.479781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.479781 (E_RNA) where: Base-Base interactions energy: -16.120 where: short stacking energy: -14.133 Base-Backbone interact. energy: -0.037 local terms energy: -33.322940 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -7.814 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -3.494 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -52.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.114232 (E_RNA) where: Base-Base interactions energy: -18.551 where: short stacking energy: -15.631 Base-Backbone interact. energy: -0.111 local terms energy: -33.451834 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -47.070863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.070863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.070863 (E_RNA) where: Base-Base interactions energy: -15.214 where: short stacking energy: -7.912 Base-Backbone interact. energy: -0.137 local terms energy: -31.720032 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -6.309 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -47.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.645731 (E_RNA) where: Base-Base interactions energy: -11.560 where: short stacking energy: -11.628 Base-Backbone interact. energy: -0.111 local terms energy: -35.975397 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -6.667 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -42.234328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.234328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.234328 (E_RNA) where: Base-Base interactions energy: -16.272 where: short stacking energy: -15.164 Base-Backbone interact. energy: -0.051 local terms energy: -25.910831 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -45.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.250812 (E_RNA) where: Base-Base interactions energy: -11.710 where: short stacking energy: -7.659 Base-Backbone interact. energy: -0.044 local terms energy: -33.496768 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -4.902 flat angles P-C4'-P energy: -6.887 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -41.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.592159 (E_RNA) where: Base-Base interactions energy: -9.246 where: short stacking energy: -9.826 Base-Backbone interact. energy: -0.530 local terms energy: -31.816437 where: bonds (distance) C4'-P energy: -5.685 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -0.847 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -40.749424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.749424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.749424 (E_RNA) where: Base-Base interactions energy: -6.770 where: short stacking energy: -6.770 Base-Backbone interact. energy: -0.103 local terms energy: -33.877005 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -36.932805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.932805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.932805 (E_RNA) where: Base-Base interactions energy: -3.779 where: short stacking energy: -3.179 Base-Backbone interact. energy: -0.002 local terms energy: -33.151275 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -2.241 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -49.593061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.593061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.593061 (E_RNA) where: Base-Base interactions energy: -14.266 where: short stacking energy: -13.745 Base-Backbone interact. energy: -0.017 local terms energy: -35.310204 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -7.893 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -53.093051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.093051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.093051 (E_RNA) where: Base-Base interactions energy: -16.118 where: short stacking energy: -13.299 Base-Backbone interact. energy: -1.784 local terms energy: -35.190573 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -5.626 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -47.927940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.927940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.927940 (E_RNA) where: Base-Base interactions energy: -14.847 where: short stacking energy: -12.339 Base-Backbone interact. energy: -0.110 local terms energy: -32.970891 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -0.658 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -50.473845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.473845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.473845 (E_RNA) where: Base-Base interactions energy: -16.661 where: short stacking energy: -13.624 Base-Backbone interact. energy: -0.010 local terms energy: -33.802470 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -4.656 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -43.859635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.859635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.859635 (E_RNA) where: Base-Base interactions energy: -12.500 where: short stacking energy: -9.320 Base-Backbone interact. energy: -0.258 local terms energy: -31.101047 where: bonds (distance) C4'-P energy: -6.874 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -49.016937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.016937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.016937 (E_RNA) where: Base-Base interactions energy: -12.590 where: short stacking energy: -7.241 Base-Backbone interact. energy: -0.100 local terms energy: -36.327074 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -2.428 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -41.844633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.844633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.844633 (E_RNA) where: Base-Base interactions energy: -11.793 where: short stacking energy: -7.358 Base-Backbone interact. energy: -0.463 local terms energy: -29.588634 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -4.847 flat angles P-C4'-P energy: -7.207 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -43.453490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.453490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.453490 (E_RNA) where: Base-Base interactions energy: -11.239 where: short stacking energy: -10.372 Base-Backbone interact. energy: -0.049 local terms energy: -32.164992 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -6.665 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -36.988993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.988993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.988993 (E_RNA) where: Base-Base interactions energy: -7.555 where: short stacking energy: -5.911 Base-Backbone interact. energy: -0.252 local terms energy: -29.181176 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -38.265097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.265097 (E_RNA) where: Base-Base interactions energy: -5.807 where: short stacking energy: -5.807 Base-Backbone interact. energy: -0.062 local terms energy: -32.395936 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -57.745354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.745354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.745354 (E_RNA) where: Base-Base interactions energy: -17.316 where: short stacking energy: -14.709 Base-Backbone interact. energy: -0.021 local terms energy: -40.408275 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.724 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: 391 Temperature: 0.950000 Total energy: -47.708022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.708022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.708022 (E_RNA) where: Base-Base interactions energy: -13.059 where: short stacking energy: -11.475 Base-Backbone interact. energy: -0.102 local terms energy: -34.546947 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -51.980787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.980787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.980787 (E_RNA) where: Base-Base interactions energy: -14.687 where: short stacking energy: -14.801 Base-Backbone interact. energy: -0.102 local terms energy: -37.192494 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -4.789 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -49.855584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.855584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.855584 (E_RNA) where: Base-Base interactions energy: -16.870 where: short stacking energy: -13.757 Base-Backbone interact. energy: -0.111 local terms energy: -32.874970 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -50.287537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.287537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.287537 (E_RNA) where: Base-Base interactions energy: -11.907 where: short stacking energy: -7.740 Base-Backbone interact. energy: -0.002 local terms energy: -38.378200 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -1.752 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: 391 Temperature: 1.150000 Total energy: -47.337341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.337341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.337341 (E_RNA) where: Base-Base interactions energy: -13.656 where: short stacking energy: -12.013 Base-Backbone interact. energy: -0.076 local terms energy: -33.605738 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -1.279 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -42.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.648841 (E_RNA) where: Base-Base interactions energy: -8.570 where: short stacking energy: -4.830 Base-Backbone interact. energy: -0.120 local terms energy: -33.958218 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -3.733 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -41.116479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.116479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.116479 (E_RNA) where: Base-Base interactions energy: -12.990 where: short stacking energy: -7.928 Base-Backbone interact. energy: -0.055 local terms energy: -28.071824 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -4.294 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -1.078 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -41.525630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.525630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.525630 (E_RNA) where: Base-Base interactions energy: -5.397 where: short stacking energy: -4.515 Base-Backbone interact. energy: -0.061 local terms energy: -36.067782 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -43.640777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.640777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.640777 (E_RNA) where: Base-Base interactions energy: -12.454 where: short stacking energy: -11.721 Base-Backbone interact. energy: -0.096 local terms energy: -31.090747 where: bonds (distance) C4'-P energy: -6.315 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -55.950056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.950056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.950056 (E_RNA) where: Base-Base interactions energy: -15.656 where: short stacking energy: -15.656 Base-Backbone interact. energy: -0.043 local terms energy: -40.251017 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -54.270371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.270371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.270371 (E_RNA) where: Base-Base interactions energy: -17.047 where: short stacking energy: -17.047 Base-Backbone interact. energy: -0.070 local terms energy: -37.153077 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -50.986461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.986461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.986461 (E_RNA) where: Base-Base interactions energy: -16.953 where: short stacking energy: -16.953 Base-Backbone interact. energy: -0.231 local terms energy: -33.802886 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -48.019454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.019454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.019454 (E_RNA) where: Base-Base interactions energy: -9.111 where: short stacking energy: -9.111 Base-Backbone interact. energy: -0.001 local terms energy: -38.907089 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -45.248103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.248103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.248103 (E_RNA) where: Base-Base interactions energy: -8.888 where: short stacking energy: -9.360 Base-Backbone interact. energy: -0.047 local terms energy: -36.313881 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -2.918 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -42.615747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.615747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.615747 (E_RNA) where: Base-Base interactions energy: -11.877 where: short stacking energy: -10.056 Base-Backbone interact. energy: -0.021 local terms energy: -30.717591 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -44.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.644616 (E_RNA) where: Base-Base interactions energy: -10.697 where: short stacking energy: -10.351 Base-Backbone interact. energy: -0.006 local terms energy: -33.941989 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -8.225 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -42.578038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.578038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.578038 (E_RNA) where: Base-Base interactions energy: -11.442 where: short stacking energy: -11.442 Base-Backbone interact. energy: -0.080 local terms energy: -31.055773 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -5.108 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -37.781961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.781961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.781961 (E_RNA) where: Base-Base interactions energy: -8.943 where: short stacking energy: -7.176 Base-Backbone interact. energy: -0.164 local terms energy: -28.674564 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -7.021 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -37.760488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.760488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.760488 (E_RNA) where: Base-Base interactions energy: -7.239 where: short stacking energy: -7.239 Base-Backbone interact. energy: -0.554 local terms energy: -29.966644 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -1.993 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -55.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.441649 (E_RNA) where: Base-Base interactions energy: -14.991 where: short stacking energy: -14.991 Base-Backbone interact. energy: -0.002 local terms energy: -40.448746 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -47.351867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.351867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.351867 (E_RNA) where: Base-Base interactions energy: -10.293 where: short stacking energy: -10.293 Base-Backbone interact. energy: -0.059 local terms energy: -37.000041 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -47.803652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.803652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.803652 (E_RNA) where: Base-Base interactions energy: -14.224 where: short stacking energy: -10.561 Base-Backbone interact. energy: -0.087 local terms energy: -33.492886 where: bonds (distance) C4'-P energy: -6.658 bonds (distance) P-C4' energy: -8.265 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -50.064836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.064836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.064836 (E_RNA) where: Base-Base interactions energy: -12.885 where: short stacking energy: -7.767 Base-Backbone interact. energy: -0.131 local terms energy: -37.049147 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -49.575647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.575647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.575647 (E_RNA) where: Base-Base interactions energy: -16.679 where: short stacking energy: -13.246 Base-Backbone interact. energy: -0.334 local terms energy: -32.563182 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -7.454 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -6.483 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -39.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.237025 (E_RNA) where: Base-Base interactions energy: -9.676 where: short stacking energy: -6.078 Base-Backbone interact. energy: -0.301 local terms energy: -29.259375 where: bonds (distance) C4'-P energy: -6.303 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: 0.558 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -39.544938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.544938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.544938 (E_RNA) where: Base-Base interactions energy: -6.858 where: short stacking energy: -6.858 Base-Backbone interact. energy: -0.054 local terms energy: -32.632935 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -42.063789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.063789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.063789 (E_RNA) where: Base-Base interactions energy: -7.599 where: short stacking energy: -6.414 Base-Backbone interact. energy: -0.917 local terms energy: -33.547242 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -5.548 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -43.427899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.427899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.427899 (E_RNA) where: Base-Base interactions energy: -11.582 where: short stacking energy: -11.582 Base-Backbone interact. energy: -0.002 local terms energy: -31.843438 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -39.926820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.926820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.926820 (E_RNA) where: Base-Base interactions energy: -5.978 where: short stacking energy: -5.978 Base-Backbone interact. energy: -0.118 local terms energy: -33.831213 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -0.482 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -53.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.233360 (E_RNA) where: Base-Base interactions energy: -12.937 where: short stacking energy: -11.067 Base-Backbone interact. energy: -0.018 local terms energy: -40.278542 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -4.294 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -51.883649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.883649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.883649 (E_RNA) where: Base-Base interactions energy: -15.900 where: short stacking energy: -10.486 Base-Backbone interact. energy: -0.049 local terms energy: -35.934066 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -48.697411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.697411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.697411 (E_RNA) where: Base-Base interactions energy: -14.560 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.181 local terms energy: -33.956410 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -47.204683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.204683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.204683 (E_RNA) where: Base-Base interactions energy: -11.483 where: short stacking energy: -11.483 Base-Backbone interact. energy: -0.033 local terms energy: -35.688624 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -9.181 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -52.343935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.343935 (E_RNA) where: Base-Base interactions energy: -19.799 where: short stacking energy: -14.331 Base-Backbone interact. energy: -0.405 local terms energy: -32.140238 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -37.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.301598 (E_RNA) where: Base-Base interactions energy: -5.268 where: short stacking energy: -3.701 Base-Backbone interact. energy: -0.048 local terms energy: -31.986253 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: 4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -41.267980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.267980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.267980 (E_RNA) where: Base-Base interactions energy: -10.560 where: short stacking energy: -10.560 Base-Backbone interact. energy: -0.000 local terms energy: -30.707833 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -4.982 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -40.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.661815 (E_RNA) where: Base-Base interactions energy: -7.768 where: short stacking energy: -7.460 Base-Backbone interact. energy: -0.159 local terms energy: -32.734744 where: bonds (distance) C4'-P energy: -6.253 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -40.854481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.854481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.854481 (E_RNA) where: Base-Base interactions energy: -9.154 where: short stacking energy: -7.027 Base-Backbone interact. energy: -0.369 local terms energy: -31.331222 where: bonds (distance) C4'-P energy: -6.994 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -39.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.456833 (E_RNA) where: Base-Base interactions energy: -8.547 where: short stacking energy: -6.848 Base-Backbone interact. energy: -0.002 local terms energy: -30.908157 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -7.993 flat angles C4'-P-C4' energy: -6.443 flat angles P-C4'-P energy: -7.178 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -52.744020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.744020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.744020 (E_RNA) where: Base-Base interactions energy: -15.940 where: short stacking energy: -15.940 Base-Backbone interact. energy: -0.343 local terms energy: -36.461618 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -49.305747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.305747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.305747 (E_RNA) where: Base-Base interactions energy: -16.602 where: short stacking energy: -16.602 Base-Backbone interact. energy: -0.001 local terms energy: -32.702815 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -7.423 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -46.029009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.029009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.029009 (E_RNA) where: Base-Base interactions energy: -13.893 where: short stacking energy: -11.410 Base-Backbone interact. energy: -0.163 local terms energy: -31.973408 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 0.432 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -47.856364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.856364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.856364 (E_RNA) where: Base-Base interactions energy: -13.933 where: short stacking energy: -13.933 Base-Backbone interact. energy: -0.789 local terms energy: -33.134407 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -41.952981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.952981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.952981 (E_RNA) where: Base-Base interactions energy: -8.151 where: short stacking energy: -8.151 Base-Backbone interact. energy: -0.105 local terms energy: -33.697624 where: bonds (distance) C4'-P energy: -5.168 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -3.690 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -44.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.436409 (E_RNA) where: Base-Base interactions energy: -8.415 where: short stacking energy: -8.415 Base-Backbone interact. energy: -1.087 local terms energy: -34.934368 where: bonds (distance) C4'-P energy: -7.971 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -7.538 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -50.938449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.938449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.938449 (E_RNA) where: Base-Base interactions energy: -18.690 where: short stacking energy: -15.545 Base-Backbone interact. energy: -0.002 local terms energy: -32.247055 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -41.375359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.375359 (E_RNA) where: Base-Base interactions energy: -7.823 where: short stacking energy: -7.823 Base-Backbone interact. energy: -0.021 local terms energy: -33.531559 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -38.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.839886 (E_RNA) where: Base-Base interactions energy: -13.951 where: short stacking energy: -9.584 Base-Backbone interact. energy: -0.031 local terms energy: -24.857348 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: 3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -43.483111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.483111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.483111 (E_RNA) where: Base-Base interactions energy: -9.544 where: short stacking energy: -8.886 Base-Backbone interact. energy: -0.002 local terms energy: -33.936938 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.848 flat angles P-C4'-P energy: -2.029 tors. eta vs tors. theta energy: -4.499 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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -54.271977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.271977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.271977 (E_RNA) where: Base-Base interactions energy: -20.592 where: short stacking energy: -14.508 Base-Backbone interact. energy: 0.094 local terms energy: -33.774196 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -50.828407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.828407 (E_RNA) where: Base-Base interactions energy: -14.345 where: short stacking energy: -11.182 Base-Backbone interact. energy: -0.094 local terms energy: -36.389976 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -57.520736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.520736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.520736 (E_RNA) where: Base-Base interactions energy: -20.055 where: short stacking energy: -17.530 Base-Backbone interact. energy: -0.199 local terms energy: -37.266314 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -43.955168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.955168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.955168 (E_RNA) where: Base-Base interactions energy: -8.899 where: short stacking energy: -8.899 Base-Backbone interact. energy: -0.986 local terms energy: -34.070888 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -48.133600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.133600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.133600 (E_RNA) where: Base-Base interactions energy: -12.734 where: short stacking energy: -10.413 Base-Backbone interact. energy: -0.282 local terms energy: -35.117413 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -1.828 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -42.434784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.434784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.434784 (E_RNA) where: Base-Base interactions energy: -8.158 where: short stacking energy: -6.823 Base-Backbone interact. energy: -0.637 local terms energy: -33.639430 where: bonds (distance) C4'-P energy: -7.631 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -3.849 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -43.276655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.276655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.276655 (E_RNA) where: Base-Base interactions energy: -8.280 where: short stacking energy: -8.280 Base-Backbone interact. energy: -0.026 local terms energy: -34.970030 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -46.546361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.546361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.546361 (E_RNA) where: Base-Base interactions energy: -10.158 where: short stacking energy: -8.071 Base-Backbone interact. energy: -0.001 local terms energy: -36.387504 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -4.667 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -4.266 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -41.939097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.939097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.939097 (E_RNA) where: Base-Base interactions energy: -11.733 where: short stacking energy: -9.194 Base-Backbone interact. energy: -0.054 local terms energy: -30.152953 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -35.281880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.281880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.281880 (E_RNA) where: Base-Base interactions energy: -5.816 where: short stacking energy: -3.850 Base-Backbone interact. energy: -0.463 local terms energy: -29.002782 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -3.878 flat angles P-C4'-P energy: -6.209 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -52.852647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.852647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.852647 (E_RNA) where: Base-Base interactions energy: -15.286 where: short stacking energy: -11.523 Base-Backbone interact. energy: -0.109 local terms energy: -37.457485 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -6.995 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -52.278519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.278519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.278519 (E_RNA) where: Base-Base interactions energy: -15.614 where: short stacking energy: -11.684 Base-Backbone interact. energy: -0.055 local terms energy: -36.609745 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -52.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.278897 (E_RNA) where: Base-Base interactions energy: -15.760 where: short stacking energy: -12.901 Base-Backbone interact. energy: -0.000 local terms energy: -36.518575 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -4.972 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -5.607 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -43.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.785903 (E_RNA) where: Base-Base interactions energy: -9.757 where: short stacking energy: -6.387 Base-Backbone interact. energy: 0.692 local terms energy: -34.721055 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -43.099858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.099858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.099858 (E_RNA) where: Base-Base interactions energy: -8.522 where: short stacking energy: -6.674 Base-Backbone interact. energy: -0.007 local terms energy: -34.571550 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -8.032 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -40.721246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.721246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.721246 (E_RNA) where: Base-Base interactions energy: -8.273 where: short stacking energy: -8.273 Base-Backbone interact. energy: -0.007 local terms energy: -32.441443 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.046 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -42.424602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.424602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.424602 (E_RNA) where: Base-Base interactions energy: -8.199 where: short stacking energy: -8.199 Base-Backbone interact. energy: -0.029 local terms energy: -34.197032 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -38.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.879598 (E_RNA) where: Base-Base interactions energy: -6.367 where: short stacking energy: -4.563 Base-Backbone interact. energy: -0.218 local terms energy: -32.294686 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -38.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.335384 (E_RNA) where: Base-Base interactions energy: -9.150 where: short stacking energy: -6.677 Base-Backbone interact. energy: -0.080 local terms energy: -29.104998 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: 1.249 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -40.980662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.980662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.980662 (E_RNA) where: Base-Base interactions energy: -8.828 where: short stacking energy: -4.268 Base-Backbone interact. energy: -0.001 local terms energy: -32.151068 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -1.198 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -52.341726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.341726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.341726 (E_RNA) where: Base-Base interactions energy: -14.247 where: short stacking energy: -14.247 Base-Backbone interact. energy: -0.183 local terms energy: -37.911692 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -52.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.198599 (E_RNA) where: Base-Base interactions energy: -18.504 where: short stacking energy: -12.560 Base-Backbone interact. energy: -0.031 local terms energy: -33.663680 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -48.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.772092 (E_RNA) where: Base-Base interactions energy: -10.182 where: short stacking energy: -10.282 Base-Backbone interact. energy: -0.001 local terms energy: -38.588933 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -46.062930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.062930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.062930 (E_RNA) where: Base-Base interactions energy: -12.375 where: short stacking energy: -12.375 Base-Backbone interact. energy: -0.193 local terms energy: -33.494944 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -42.047355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.047355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.047355 (E_RNA) where: Base-Base interactions energy: -10.726 where: short stacking energy: -6.431 Base-Backbone interact. energy: 0.211 local terms energy: -31.532803 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -45.314999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.314999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.314999 (E_RNA) where: Base-Base interactions energy: -8.193 where: short stacking energy: -5.718 Base-Backbone interact. energy: -0.234 local terms energy: -36.887585 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -47.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.739802 (E_RNA) where: Base-Base interactions energy: -11.369 where: short stacking energy: -11.329 Base-Backbone interact. energy: -0.086 local terms energy: -36.285151 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -46.318072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.318072 (E_RNA) where: Base-Base interactions energy: -15.184 where: short stacking energy: -9.564 Base-Backbone interact. energy: -0.066 local terms energy: -31.068386 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -38.610385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.610385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.610385 (E_RNA) where: Base-Base interactions energy: -8.676 where: short stacking energy: -7.440 Base-Backbone interact. energy: -0.140 local terms energy: -29.794551 where: bonds (distance) C4'-P energy: -7.185 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -38.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.714485 (E_RNA) where: Base-Base interactions energy: -7.451 where: short stacking energy: -7.451 Base-Backbone interact. energy: -0.101 local terms energy: -31.162677 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -49.493733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.493733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.493733 (E_RNA) where: Base-Base interactions energy: -13.181 where: short stacking energy: -11.706 Base-Backbone interact. energy: -1.096 local terms energy: -35.216876 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -47.695616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.695616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.695616 (E_RNA) where: Base-Base interactions energy: -13.551 where: short stacking energy: -10.869 Base-Backbone interact. energy: -0.066 local terms energy: -34.079266 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -7.169 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -50.654781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.654781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.654781 (E_RNA) where: Base-Base interactions energy: -14.620 where: short stacking energy: -10.807 Base-Backbone interact. energy: -1.096 local terms energy: -34.938370 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -0.171 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -49.447550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.447550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.447550 (E_RNA) where: Base-Base interactions energy: -19.067 where: short stacking energy: -13.315 Base-Backbone interact. energy: -0.816 local terms energy: -29.564588 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -2.280 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -45.010421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.010421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.010421 (E_RNA) where: Base-Base interactions energy: -14.705 where: short stacking energy: -14.705 Base-Backbone interact. energy: -0.041 local terms energy: -30.263889 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -6.495 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -42.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.939950 (E_RNA) where: Base-Base interactions energy: -10.891 where: short stacking energy: -10.891 Base-Backbone interact. energy: -0.167 local terms energy: -31.881680 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -39.404866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.404866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.404866 (E_RNA) where: Base-Base interactions energy: -7.574 where: short stacking energy: -5.909 Base-Backbone interact. energy: -1.565 local terms energy: -30.265129 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -4.130 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -39.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.603377 (E_RNA) where: Base-Base interactions energy: -8.086 where: short stacking energy: -8.086 Base-Backbone interact. energy: -0.073 local terms energy: -31.444338 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -6.670 flat angles P-C4'-P energy: -7.023 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -44.131140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.131140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.131140 (E_RNA) where: Base-Base interactions energy: -13.252 where: short stacking energy: -8.310 Base-Backbone interact. energy: -0.355 local terms energy: -30.524329 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: 4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -36.392406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.392406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.392406 (E_RNA) where: Base-Base interactions energy: -5.076 where: short stacking energy: -4.630 Base-Backbone interact. energy: -0.111 local terms energy: -31.205008 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -7.134 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -58.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.359995 (E_RNA) where: Base-Base interactions energy: -16.962 where: short stacking energy: -13.895 Base-Backbone interact. energy: -0.151 local terms energy: -41.246500 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -53.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.799464 (E_RNA) where: Base-Base interactions energy: -14.855 where: short stacking energy: -14.855 Base-Backbone interact. energy: -0.008 local terms energy: -38.936873 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -56.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.517159 (E_RNA) where: Base-Base interactions energy: -16.251 where: short stacking energy: -16.251 Base-Backbone interact. energy: -0.033 local terms energy: -40.233558 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -5.410 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -50.053143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.053143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.053143 (E_RNA) where: Base-Base interactions energy: -14.279 where: short stacking energy: -14.279 Base-Backbone interact. energy: -0.001 local terms energy: -35.772963 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -43.124520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.124520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.124520 (E_RNA) where: Base-Base interactions energy: -7.517 where: short stacking energy: -7.517 Base-Backbone interact. energy: -0.108 local terms energy: -35.499925 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -4.430 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.119 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -44.326733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.326733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.326733 (E_RNA) where: Base-Base interactions energy: -11.893 where: short stacking energy: -5.879 Base-Backbone interact. energy: -0.253 local terms energy: -32.180694 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -1.693 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -44.724654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.724654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.724654 (E_RNA) where: Base-Base interactions energy: -11.886 where: short stacking energy: -7.782 Base-Backbone interact. energy: -0.609 local terms energy: -32.229548 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -43.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.377963 (E_RNA) where: Base-Base interactions energy: -12.287 where: short stacking energy: -10.825 Base-Backbone interact. energy: -1.687 local terms energy: -29.404085 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -39.094537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.094537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.094537 (E_RNA) where: Base-Base interactions energy: -8.052 where: short stacking energy: -7.297 Base-Backbone interact. energy: -0.136 local terms energy: -30.906387 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -39.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.759689 (E_RNA) where: Base-Base interactions energy: -5.065 where: short stacking energy: -5.065 Base-Backbone interact. energy: -0.133 local terms energy: -34.561673 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: 0.998 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -53.315308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.315308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.315308 (E_RNA) where: Base-Base interactions energy: -15.418 where: short stacking energy: -10.677 Base-Backbone interact. energy: -0.068 local terms energy: -37.829675 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -50.425710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.425710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.425710 (E_RNA) where: Base-Base interactions energy: -16.641 where: short stacking energy: -12.617 Base-Backbone interact. energy: -0.240 local terms energy: -33.545124 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -47.330967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.330967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.330967 (E_RNA) where: Base-Base interactions energy: -11.681 where: short stacking energy: -11.681 Base-Backbone interact. energy: -0.051 local terms energy: -35.599044 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -50.273710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.273710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.273710 (E_RNA) where: Base-Base interactions energy: -13.232 where: short stacking energy: -9.638 Base-Backbone interact. energy: 0.176 local terms energy: -37.217709 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -53.494842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.494842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.494842 (E_RNA) where: Base-Base interactions energy: -13.178 where: short stacking energy: -13.178 Base-Backbone interact. energy: -0.006 local terms energy: -40.311435 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -5.726 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -44.521575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.521575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.521575 (E_RNA) where: Base-Base interactions energy: -6.857 where: short stacking energy: -6.857 Base-Backbone interact. energy: -0.000 local terms energy: -37.664556 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -4.015 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -42.614074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.614074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.614074 (E_RNA) where: Base-Base interactions energy: -8.604 where: short stacking energy: -6.147 Base-Backbone interact. energy: 0.573 local terms energy: -34.582937 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -8.185 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -43.244687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.244687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.244687 (E_RNA) where: Base-Base interactions energy: -11.313 where: short stacking energy: -9.660 Base-Backbone interact. energy: -0.081 local terms energy: -31.851238 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -41.749927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.749927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.749927 (E_RNA) where: Base-Base interactions energy: -7.389 where: short stacking energy: -7.920 Base-Backbone interact. energy: -0.409 local terms energy: -33.952199 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: 0.693 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -38.053481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.053481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.053481 (E_RNA) where: Base-Base interactions energy: -14.162 where: short stacking energy: -10.699 Base-Backbone interact. energy: -0.062 local terms energy: -23.829069 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: 2.285 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -54.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.648260 (E_RNA) where: Base-Base interactions energy: -17.123 where: short stacking energy: -16.661 Base-Backbone interact. energy: -0.122 local terms energy: -37.403595 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -50.205562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.205562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.205562 (E_RNA) where: Base-Base interactions energy: -16.726 where: short stacking energy: -16.304 Base-Backbone interact. energy: -0.006 local terms energy: -33.473137 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -1.222 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: 402 Temperature: 1.000000 Total energy: -50.479736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.479736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.479736 (E_RNA) where: Base-Base interactions energy: -13.102 where: short stacking energy: -10.768 Base-Backbone interact. energy: -0.011 local terms energy: -37.366932 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -47.075833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.075833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.075833 (E_RNA) where: Base-Base interactions energy: -11.992 where: short stacking energy: -8.837 Base-Backbone interact. energy: -0.008 local terms energy: -35.076594 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -44.769548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.769548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.769548 (E_RNA) where: Base-Base interactions energy: -11.315 where: short stacking energy: -11.315 Base-Backbone interact. energy: -0.004 local terms energy: -33.450947 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -6.605 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -46.322060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.322060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.322060 (E_RNA) where: Base-Base interactions energy: -11.956 where: short stacking energy: -11.956 Base-Backbone interact. energy: -0.000 local terms energy: -34.366516 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: 0.694 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -49.607415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.607415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.607415 (E_RNA) where: Base-Base interactions energy: -12.562 where: short stacking energy: -12.662 Base-Backbone interact. energy: -0.122 local terms energy: -36.923513 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -4.097 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -44.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.192458 (E_RNA) where: Base-Base interactions energy: -11.098 where: short stacking energy: -9.145 Base-Backbone interact. energy: -0.266 local terms energy: -32.828485 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: 2.967 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -41.533518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.533518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.533518 (E_RNA) where: Base-Base interactions energy: -11.487 where: short stacking energy: -11.487 Base-Backbone interact. energy: -0.003 local terms energy: -30.043506 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: 0.457 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -36.850934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.850934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.850934 (E_RNA) where: Base-Base interactions energy: -10.360 where: short stacking energy: -10.360 Base-Backbone interact. energy: -0.001 local terms energy: -26.490208 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -8.299 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -0.873 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -53.655251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.655251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.655251 (E_RNA) where: Base-Base interactions energy: -16.338 where: short stacking energy: -16.338 Base-Backbone interact. energy: -0.009 local terms energy: -37.308011 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -5.077 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -57.426914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.426914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.426914 (E_RNA) where: Base-Base interactions energy: -17.220 where: short stacking energy: -13.986 Base-Backbone interact. energy: -0.271 local terms energy: -39.935429 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.336 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: 403 Temperature: 1.000000 Total energy: -50.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.037967 (E_RNA) where: Base-Base interactions energy: -15.240 where: short stacking energy: -15.240 Base-Backbone interact. energy: -0.038 local terms energy: -34.759924 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -47.943783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.943783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.943783 (E_RNA) where: Base-Base interactions energy: -12.809 where: short stacking energy: -12.809 Base-Backbone interact. energy: -0.011 local terms energy: -35.123274 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -2.264 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -43.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.523262 (E_RNA) where: Base-Base interactions energy: -14.827 where: short stacking energy: -10.175 Base-Backbone interact. energy: -0.299 local terms energy: -28.396577 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -42.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.394463 (E_RNA) where: Base-Base interactions energy: -10.163 where: short stacking energy: -9.302 Base-Backbone interact. energy: -0.100 local terms energy: -32.131201 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -4.533 tors. eta vs tors. theta energy: 0.416 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -42.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.641328 (E_RNA) where: Base-Base interactions energy: -11.261 where: short stacking energy: -11.261 Base-Backbone interact. energy: -0.000 local terms energy: -31.379883 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -9.208 flat angles C4'-P-C4' energy: -5.460 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -39.769232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.769232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.769232 (E_RNA) where: Base-Base interactions energy: -8.043 where: short stacking energy: -8.043 Base-Backbone interact. energy: -0.066 local terms energy: -31.659661 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -2.206 tors. eta vs tors. theta energy: -1.741 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -44.115503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.115503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.115503 (E_RNA) where: Base-Base interactions energy: -13.451 where: short stacking energy: -13.451 Base-Backbone interact. energy: -0.158 local terms energy: -30.507143 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -39.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.157917 (E_RNA) where: Base-Base interactions energy: -7.051 where: short stacking energy: -7.051 Base-Backbone interact. energy: -0.129 local terms energy: -31.977992 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -5.599 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -55.078901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.078901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.078901 (E_RNA) where: Base-Base interactions energy: -16.479 where: short stacking energy: -15.513 Base-Backbone interact. energy: -0.101 local terms energy: -38.498691 where: bonds (distance) C4'-P energy: -7.963 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -60.363870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.363870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.363870 (E_RNA) where: Base-Base interactions energy: -20.261 where: short stacking energy: -14.672 Base-Backbone interact. energy: -0.000 local terms energy: -40.103104 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -6.884 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -55.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.603820 (E_RNA) where: Base-Base interactions energy: -16.623 where: short stacking energy: -16.623 Base-Backbone interact. energy: -0.099 local terms energy: -38.881734 where: bonds (distance) C4'-P energy: -4.646 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -46.268321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.268321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.268321 (E_RNA) where: Base-Base interactions energy: -15.763 where: short stacking energy: -9.383 Base-Backbone interact. energy: -0.047 local terms energy: -30.458274 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -6.592 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -48.335858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.335858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.335858 (E_RNA) where: Base-Base interactions energy: -15.106 where: short stacking energy: -14.667 Base-Backbone interact. energy: 0.046 local terms energy: -33.275814 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -45.447795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.447795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.447795 (E_RNA) where: Base-Base interactions energy: -17.878 where: short stacking energy: -8.857 Base-Backbone interact. energy: -0.114 local terms energy: -27.456248 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: 3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -45.292928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.292928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.292928 (E_RNA) where: Base-Base interactions energy: -11.891 where: short stacking energy: -11.891 Base-Backbone interact. energy: -0.000 local terms energy: -33.401741 where: bonds (distance) C4'-P energy: -8.880 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -41.871393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.871393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.871393 (E_RNA) where: Base-Base interactions energy: -11.657 where: short stacking energy: -10.348 Base-Backbone interact. energy: -0.081 local terms energy: -30.133532 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -37.602549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.602549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.602549 (E_RNA) where: Base-Base interactions energy: -6.688 where: short stacking energy: -6.688 Base-Backbone interact. energy: -0.084 local terms energy: -30.830958 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -7.385 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -38.862252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.862252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.862252 (E_RNA) where: Base-Base interactions energy: -6.893 where: short stacking energy: -5.290 Base-Backbone interact. energy: -0.157 local terms energy: -31.811548 where: bonds (distance) C4'-P energy: -7.601 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: 3.083 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -50.373306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.373306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.373306 (E_RNA) where: Base-Base interactions energy: -13.891 where: short stacking energy: -11.966 Base-Backbone interact. energy: -0.072 local terms energy: -36.409641 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -53.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.209186 (E_RNA) where: Base-Base interactions energy: -11.781 where: short stacking energy: -11.781 Base-Backbone interact. energy: -0.007 local terms energy: -41.420546 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -3.604 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -47.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.315410 (E_RNA) where: Base-Base interactions energy: -13.860 where: short stacking energy: -10.332 Base-Backbone interact. energy: -0.096 local terms energy: -33.359607 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -41.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.910563 (E_RNA) where: Base-Base interactions energy: -10.233 where: short stacking energy: -8.612 Base-Backbone interact. energy: -1.458 local terms energy: -30.218765 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: 0.177 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -43.770154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.770154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.770154 (E_RNA) where: Base-Base interactions energy: -17.713 where: short stacking energy: -8.576 Base-Backbone interact. energy: -0.079 local terms energy: -25.977771 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -49.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.321447 (E_RNA) where: Base-Base interactions energy: -15.018 where: short stacking energy: -12.308 Base-Backbone interact. energy: 0.066 local terms energy: -34.369886 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -1.869 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: 405 Temperature: 1.200000 Total energy: -46.294416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.294416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.294416 (E_RNA) where: Base-Base interactions energy: -11.957 where: short stacking energy: -5.575 Base-Backbone interact. energy: -0.142 local terms energy: -34.195510 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -43.625080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.625080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.625080 (E_RNA) where: Base-Base interactions energy: -10.058 where: short stacking energy: -10.058 Base-Backbone interact. energy: -0.107 local terms energy: -33.460524 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -42.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.078729 (E_RNA) where: Base-Base interactions energy: -12.582 where: short stacking energy: -12.582 Base-Backbone interact. energy: 0.062 local terms energy: -29.559233 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -37.965042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.965042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.965042 (E_RNA) where: Base-Base interactions energy: -4.756 where: short stacking energy: -4.756 Base-Backbone interact. energy: -0.105 local terms energy: -33.104062 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -54.345865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.345865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.345865 (E_RNA) where: Base-Base interactions energy: -16.263 where: short stacking energy: -16.263 Base-Backbone interact. energy: -0.678 local terms energy: -37.404925 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -5.368 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -4.409 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -48.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.889702 (E_RNA) where: Base-Base interactions energy: -13.577 where: short stacking energy: -12.806 Base-Backbone interact. energy: 1.263 local terms energy: -36.575281 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -49.446934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.446934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.446934 (E_RNA) where: Base-Base interactions energy: -12.387 where: short stacking energy: -12.387 Base-Backbone interact. energy: -0.034 local terms energy: -37.026004 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -54.475555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.475555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.475555 (E_RNA) where: Base-Base interactions energy: -15.910 where: short stacking energy: -15.910 Base-Backbone interact. energy: -0.002 local terms energy: -38.564028 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -7.110 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -46.691955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.691955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.691955 (E_RNA) where: Base-Base interactions energy: -14.688 where: short stacking energy: -11.850 Base-Backbone interact. energy: -0.088 local terms energy: -31.916306 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -5.113 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -43.636432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.636432 (E_RNA) where: Base-Base interactions energy: -7.877 where: short stacking energy: -7.877 Base-Backbone interact. energy: -0.298 local terms energy: -35.461409 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -1.584 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: 406 Temperature: 1.200000 Total energy: -47.519209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.519209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.519209 (E_RNA) where: Base-Base interactions energy: -10.032 where: short stacking energy: -10.032 Base-Backbone interact. energy: -0.017 local terms energy: -37.470102 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -6.726 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -40.812846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.812846 (E_RNA) where: Base-Base interactions energy: -8.516 where: short stacking energy: -8.516 Base-Backbone interact. energy: 0.511 local terms energy: -32.807663 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -3.459 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -37.635120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.635120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.635120 (E_RNA) where: Base-Base interactions energy: -8.216 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.096 local terms energy: -29.323409 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -1.062 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: 406 Temperature: 1.350000 Total energy: -40.240398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.240398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.240398 (E_RNA) where: Base-Base interactions energy: -9.508 where: short stacking energy: -9.508 Base-Backbone interact. energy: -0.018 local terms energy: -30.714201 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -4.265 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -56.460651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.460651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.460651 (E_RNA) where: Base-Base interactions energy: -19.782 where: short stacking energy: -14.110 Base-Backbone interact. energy: -0.036 local terms energy: -36.642723 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -51.900543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.900543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.900543 (E_RNA) where: Base-Base interactions energy: -16.762 where: short stacking energy: -12.261 Base-Backbone interact. energy: -0.007 local terms energy: -35.131423 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -52.549012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.549012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.549012 (E_RNA) where: Base-Base interactions energy: -15.272 where: short stacking energy: -14.067 Base-Backbone interact. energy: -0.106 local terms energy: -37.170712 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -7.475 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -45.465359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.465359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.465359 (E_RNA) where: Base-Base interactions energy: -12.456 where: short stacking energy: -12.456 Base-Backbone interact. energy: -0.070 local terms energy: -32.939319 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -6.431 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -44.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.209795 (E_RNA) where: Base-Base interactions energy: -11.259 where: short stacking energy: -8.561 Base-Backbone interact. energy: -0.056 local terms energy: -32.894725 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -9.429 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -43.981694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.981694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.981694 (E_RNA) where: Base-Base interactions energy: -12.285 where: short stacking energy: -12.285 Base-Backbone interact. energy: -0.390 local terms energy: -31.306499 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: 1.060 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -42.540837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.540837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.540837 (E_RNA) where: Base-Base interactions energy: -6.451 where: short stacking energy: -5.578 Base-Backbone interact. energy: -0.149 local terms energy: -35.940705 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -6.923 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -40.918818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.918818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.918818 (E_RNA) where: Base-Base interactions energy: -9.377 where: short stacking energy: -7.519 Base-Backbone interact. energy: -0.048 local terms energy: -31.493872 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -35.469283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.469283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.469283 (E_RNA) where: Base-Base interactions energy: -6.223 where: short stacking energy: -5.741 Base-Backbone interact. energy: -0.177 local terms energy: -29.069416 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -43.593212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.593212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.593212 (E_RNA) where: Base-Base interactions energy: -8.255 where: short stacking energy: -8.255 Base-Backbone interact. energy: -0.388 local terms energy: -34.950325 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -52.573595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.573595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.573595 (E_RNA) where: Base-Base interactions energy: -15.330 where: short stacking energy: -12.385 Base-Backbone interact. energy: -0.109 local terms energy: -37.134628 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -0.792 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -55.510017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.510017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.510017 (E_RNA) where: Base-Base interactions energy: -16.923 where: short stacking energy: -15.941 Base-Backbone interact. energy: -0.085 local terms energy: -38.501751 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -54.282015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.282015 (E_RNA) where: Base-Base interactions energy: -17.191 where: short stacking energy: -17.191 Base-Backbone interact. energy: -0.042 local terms energy: -37.048614 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -44.129641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.129641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.129641 (E_RNA) where: Base-Base interactions energy: -16.370 where: short stacking energy: -13.055 Base-Backbone interact. energy: -0.058 local terms energy: -27.701543 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -5.190 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -44.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.336006 (E_RNA) where: Base-Base interactions energy: -11.684 where: short stacking energy: -11.684 Base-Backbone interact. energy: -0.206 local terms energy: -32.445494 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -0.966 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -47.456743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.456743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.456743 (E_RNA) where: Base-Base interactions energy: -12.435 where: short stacking energy: -12.435 Base-Backbone interact. energy: -0.001 local terms energy: -35.020690 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -42.126887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.126887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.126887 (E_RNA) where: Base-Base interactions energy: -9.624 where: short stacking energy: -5.374 Base-Backbone interact. energy: -0.063 local terms energy: -32.439816 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -45.146110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.146110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.146110 (E_RNA) where: Base-Base interactions energy: -15.815 where: short stacking energy: -15.817 Base-Backbone interact. energy: -0.027 local terms energy: -29.304580 where: bonds (distance) C4'-P energy: -1.889 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -43.095983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.095983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.095983 (E_RNA) where: Base-Base interactions energy: -9.979 where: short stacking energy: -9.979 Base-Backbone interact. energy: -0.059 local terms energy: -33.058078 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -2.374 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -41.662989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.662989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.662989 (E_RNA) where: Base-Base interactions energy: -6.586 where: short stacking energy: -6.854 Base-Backbone interact. energy: -0.131 local terms energy: -34.946529 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -6.098 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: 409 Temperature: 0.900000 Total energy: -55.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.601074 (E_RNA) where: Base-Base interactions energy: -13.381 where: short stacking energy: -13.381 Base-Backbone interact. energy: -0.192 local terms energy: -42.027962 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -50.935354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.935354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.935354 (E_RNA) where: Base-Base interactions energy: -16.059 where: short stacking energy: -14.411 Base-Backbone interact. energy: -0.000 local terms energy: -34.876239 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -52.502533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.502533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.502533 (E_RNA) where: Base-Base interactions energy: -15.431 where: short stacking energy: -15.431 Base-Backbone interact. energy: -0.615 local terms energy: -36.455829 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -45.554288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.554288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.554288 (E_RNA) where: Base-Base interactions energy: -12.116 where: short stacking energy: -12.116 Base-Backbone interact. energy: -0.464 local terms energy: -32.973821 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -8.399 flat angles C4'-P-C4' energy: -4.532 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -51.867366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.867366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.867366 (E_RNA) where: Base-Base interactions energy: -16.724 where: short stacking energy: -13.873 Base-Backbone interact. energy: -0.000 local terms energy: -35.142420 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -46.204789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.204789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.204789 (E_RNA) where: Base-Base interactions energy: -12.731 where: short stacking energy: -10.488 Base-Backbone interact. energy: -0.091 local terms energy: -33.382504 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -46.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.343548 (E_RNA) where: Base-Base interactions energy: -12.925 where: short stacking energy: -11.961 Base-Backbone interact. energy: -0.034 local terms energy: -33.385146 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -43.378186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.378186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.378186 (E_RNA) where: Base-Base interactions energy: -15.399 where: short stacking energy: -12.464 Base-Backbone interact. energy: 0.482 local terms energy: -28.460681 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -49.067254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.067254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.067254 (E_RNA) where: Base-Base interactions energy: -15.923 where: short stacking energy: -15.923 Base-Backbone interact. energy: -0.111 local terms energy: -33.032555 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -5.127 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: 409 Temperature: 1.350000 Total energy: -39.442736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.442736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.442736 (E_RNA) where: Base-Base interactions energy: -7.875 where: short stacking energy: -5.847 Base-Backbone interact. energy: -0.106 local terms energy: -31.461398 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -51.771318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.771318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.771318 (E_RNA) where: Base-Base interactions energy: -11.507 where: short stacking energy: -11.163 Base-Backbone interact. energy: -0.779 local terms energy: -39.485619 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -52.079133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.079133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.079133 (E_RNA) where: Base-Base interactions energy: -21.609 where: short stacking energy: -16.100 Base-Backbone interact. energy: -0.091 local terms energy: -30.379919 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -53.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.618625 (E_RNA) where: Base-Base interactions energy: -15.824 where: short stacking energy: -12.851 Base-Backbone interact. energy: -0.404 local terms energy: -37.390454 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -4.183 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -50.616282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.616282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.616282 (E_RNA) where: Base-Base interactions energy: -13.267 where: short stacking energy: -12.906 Base-Backbone interact. energy: -1.085 local terms energy: -36.264199 where: bonds (distance) C4'-P energy: -8.413 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -7.949 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -45.836902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.836902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.836902 (E_RNA) where: Base-Base interactions energy: -10.572 where: short stacking energy: -10.572 Base-Backbone interact. energy: -0.101 local terms energy: -35.163895 where: bonds (distance) C4'-P energy: -5.959 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -47.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.376373 (E_RNA) where: Base-Base interactions energy: -14.252 where: short stacking energy: -14.252 Base-Backbone interact. energy: 1.068 local terms energy: -34.192088 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -40.470068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.470068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.470068 (E_RNA) where: Base-Base interactions energy: -6.276 where: short stacking energy: -6.276 Base-Backbone interact. energy: -0.141 local terms energy: -34.053214 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -6.130 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -39.857076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.857076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.857076 (E_RNA) where: Base-Base interactions energy: -9.186 where: short stacking energy: -4.588 Base-Backbone interact. energy: -0.267 local terms energy: -30.403606 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -41.446850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.446850 (E_RNA) where: Base-Base interactions energy: -7.667 where: short stacking energy: -7.072 Base-Backbone interact. energy: -0.001 local terms energy: -33.779181 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -5.421 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -38.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.302247 (E_RNA) where: Base-Base interactions energy: -7.754 where: short stacking energy: -6.380 Base-Backbone interact. energy: -0.005 local terms energy: -30.543120 where: bonds (distance) C4'-P energy: -3.590 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -55.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.067540 (E_RNA) where: Base-Base interactions energy: -17.699 where: short stacking energy: -12.399 Base-Backbone interact. energy: -0.032 local terms energy: -37.336751 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -52.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.455515 (E_RNA) where: Base-Base interactions energy: -14.270 where: short stacking energy: -12.224 Base-Backbone interact. energy: -0.185 local terms energy: -38.000711 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -48.198837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.198837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.198837 (E_RNA) where: Base-Base interactions energy: -18.353 where: short stacking energy: -7.888 Base-Backbone interact. energy: -0.064 local terms energy: -29.782202 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: 3.108 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -48.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.079670 (E_RNA) where: Base-Base interactions energy: -12.311 where: short stacking energy: -12.311 Base-Backbone interact. energy: -0.143 local terms energy: -35.625370 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -45.381391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.381391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.381391 (E_RNA) where: Base-Base interactions energy: -11.464 where: short stacking energy: -8.855 Base-Backbone interact. energy: -0.236 local terms energy: -33.682124 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -1.149 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -43.323337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.323337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.323337 (E_RNA) where: Base-Base interactions energy: -6.348 where: short stacking energy: -6.348 Base-Backbone interact. energy: -0.658 local terms energy: -36.317696 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -43.801468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.801468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.801468 (E_RNA) where: Base-Base interactions energy: -12.662 where: short stacking energy: -9.197 Base-Backbone interact. energy: -0.105 local terms energy: -31.033739 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -5.224 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -39.081774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.081774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.081774 (E_RNA) where: Base-Base interactions energy: -4.161 where: short stacking energy: -4.161 Base-Backbone interact. energy: -0.218 local terms energy: -34.702513 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -37.578958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.578958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.578958 (E_RNA) where: Base-Base interactions energy: -9.101 where: short stacking energy: -4.210 Base-Backbone interact. energy: -0.008 local terms energy: -28.469625 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -36.582086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.582086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.582086 (E_RNA) where: Base-Base interactions energy: -10.748 where: short stacking energy: -8.310 Base-Backbone interact. energy: -0.167 local terms energy: -25.667161 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -1.777 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -54.908554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.908554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.908554 (E_RNA) where: Base-Base interactions energy: -14.725 where: short stacking energy: -14.725 Base-Backbone interact. energy: -0.099 local terms energy: -40.084455 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -48.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.236855 (E_RNA) where: Base-Base interactions energy: -11.779 where: short stacking energy: -10.595 Base-Backbone interact. energy: -1.465 local terms energy: -34.993052 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: 0.002 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -53.318590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.318590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.318590 (E_RNA) where: Base-Base interactions energy: -14.924 where: short stacking energy: -14.924 Base-Backbone interact. energy: -0.009 local terms energy: -38.385499 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -47.492903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.492903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.492903 (E_RNA) where: Base-Base interactions energy: -15.001 where: short stacking energy: -11.658 Base-Backbone interact. energy: -0.089 local terms energy: -32.403399 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -48.103735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.103735 (E_RNA) where: Base-Base interactions energy: -10.872 where: short stacking energy: -10.872 Base-Backbone interact. energy: -0.002 local terms energy: -37.229818 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -8.202 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -44.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.847608 (E_RNA) where: Base-Base interactions energy: -11.212 where: short stacking energy: -11.212 Base-Backbone interact. energy: -0.115 local terms energy: -33.520700 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -3.681 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -47.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.450959 (E_RNA) where: Base-Base interactions energy: -10.076 where: short stacking energy: -10.076 Base-Backbone interact. energy: -0.028 local terms energy: -37.346614 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -4.147 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -39.194269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.194269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.194269 (E_RNA) where: Base-Base interactions energy: -8.350 where: short stacking energy: -8.350 Base-Backbone interact. energy: -0.107 local terms energy: -30.737524 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -2.393 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -40.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.300834 (E_RNA) where: Base-Base interactions energy: -7.502 where: short stacking energy: -6.053 Base-Backbone interact. energy: -0.251 local terms energy: -32.548313 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -0.564 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -38.651597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.651597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.651597 (E_RNA) where: Base-Base interactions energy: -7.143 where: short stacking energy: -7.143 Base-Backbone interact. energy: -0.021 local terms energy: -31.486809 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -51.711611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.711611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.711611 (E_RNA) where: Base-Base interactions energy: -12.566 where: short stacking energy: -12.566 Base-Backbone interact. energy: -0.578 local terms energy: -38.566946 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -53.513357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.513357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.513357 (E_RNA) where: Base-Base interactions energy: -17.163 where: short stacking energy: -17.163 Base-Backbone interact. energy: 0.004 local terms energy: -36.354940 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -51.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.441515 (E_RNA) where: Base-Base interactions energy: -18.283 where: short stacking energy: -11.884 Base-Backbone interact. energy: -0.084 local terms energy: -33.074057 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.031 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -47.215278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.215278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.215278 (E_RNA) where: Base-Base interactions energy: -9.821 where: short stacking energy: -9.821 Base-Backbone interact. energy: -0.015 local terms energy: -37.379769 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -45.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.894518 (E_RNA) where: Base-Base interactions energy: -15.213 where: short stacking energy: -14.607 Base-Backbone interact. energy: -1.327 local terms energy: -29.354919 where: bonds (distance) C4'-P energy: -7.263 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: 0.578 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -49.314977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.314977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.314977 (E_RNA) where: Base-Base interactions energy: -10.771 where: short stacking energy: -10.431 Base-Backbone interact. energy: -0.002 local terms energy: -38.541497 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -38.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.587611 (E_RNA) where: Base-Base interactions energy: -5.335 where: short stacking energy: -5.335 Base-Backbone interact. energy: -0.542 local terms energy: -32.710441 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -48.726525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.726525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.726525 (E_RNA) where: Base-Base interactions energy: -15.017 where: short stacking energy: -14.273 Base-Backbone interact. energy: -0.121 local terms energy: -33.587871 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -35.232967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.232967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.232967 (E_RNA) where: Base-Base interactions energy: -8.024 where: short stacking energy: -4.272 Base-Backbone interact. energy: -0.003 local terms energy: -27.205783 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -42.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.343960 (E_RNA) where: Base-Base interactions energy: -12.139 where: short stacking energy: -10.032 Base-Backbone interact. energy: -0.059 local terms energy: -30.146448 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -1.811 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: 414 Temperature: 0.900000 Total energy: -52.396607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.396607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.396607 (E_RNA) where: Base-Base interactions energy: -16.361 where: short stacking energy: -14.229 Base-Backbone interact. energy: -0.061 local terms energy: -35.975112 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -3.683 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -53.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.070122 (E_RNA) where: Base-Base interactions energy: -20.193 where: short stacking energy: -18.207 Base-Backbone interact. energy: -0.013 local terms energy: -32.863742 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -53.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.930198 (E_RNA) where: Base-Base interactions energy: -17.751 where: short stacking energy: -17.751 Base-Backbone interact. energy: -0.024 local terms energy: -36.155021 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -44.710971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.710971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.710971 (E_RNA) where: Base-Base interactions energy: -10.243 where: short stacking energy: -9.636 Base-Backbone interact. energy: -0.004 local terms energy: -34.463789 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -41.182992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.182992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.182992 (E_RNA) where: Base-Base interactions energy: -4.091 where: short stacking energy: -4.091 Base-Backbone interact. energy: -0.208 local terms energy: -36.883504 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -43.391156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.391156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.391156 (E_RNA) where: Base-Base interactions energy: -12.254 where: short stacking energy: -12.254 Base-Backbone interact. energy: -0.004 local terms energy: -31.133038 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -39.852187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.852187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.852187 (E_RNA) where: Base-Base interactions energy: -5.871 where: short stacking energy: -5.871 Base-Backbone interact. energy: -0.065 local terms energy: -33.916175 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: 1.170 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -39.885164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.885164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.885164 (E_RNA) where: Base-Base interactions energy: -7.631 where: short stacking energy: -7.386 Base-Backbone interact. energy: -0.396 local terms energy: -31.857945 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -39.674612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.674612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.674612 (E_RNA) where: Base-Base interactions energy: -13.794 where: short stacking energy: -9.663 Base-Backbone interact. energy: 0.452 local terms energy: -26.333369 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: 3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -40.835594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.835594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.835594 (E_RNA) where: Base-Base interactions energy: -8.727 where: short stacking energy: -8.727 Base-Backbone interact. energy: -0.325 local terms energy: -31.783614 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -55.069675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.069675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.069675 (E_RNA) where: Base-Base interactions energy: -18.058 where: short stacking energy: -15.621 Base-Backbone interact. energy: -0.002 local terms energy: -37.008985 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -51.623165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.623165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.623165 (E_RNA) where: Base-Base interactions energy: -17.228 where: short stacking energy: -17.228 Base-Backbone interact. energy: -0.046 local terms energy: -34.349097 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -1.664 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -47.611364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.611364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.611364 (E_RNA) where: Base-Base interactions energy: -13.308 where: short stacking energy: -13.308 Base-Backbone interact. energy: 0.039 local terms energy: -34.342445 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -53.253109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.253109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.253109 (E_RNA) where: Base-Base interactions energy: -18.317 where: short stacking energy: -14.631 Base-Backbone interact. energy: -0.718 local terms energy: -34.218206 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -8.442 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -7.516 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -48.180888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.180888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.180888 (E_RNA) where: Base-Base interactions energy: -11.649 where: short stacking energy: -8.231 Base-Backbone interact. energy: 0.359 local terms energy: -36.891756 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -8.586 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -5.134 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -44.543329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.543329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.543329 (E_RNA) where: Base-Base interactions energy: -12.533 where: short stacking energy: -12.533 Base-Backbone interact. energy: -0.090 local terms energy: -31.920538 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -46.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.581363 (E_RNA) where: Base-Base interactions energy: -10.122 where: short stacking energy: -7.852 Base-Backbone interact. energy: -0.000 local terms energy: -36.459371 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -42.455278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.455278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.455278 (E_RNA) where: Base-Base interactions energy: -11.692 where: short stacking energy: -11.692 Base-Backbone interact. energy: -0.124 local terms energy: -30.638846 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -41.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.743558 (E_RNA) where: Base-Base interactions energy: -8.399 where: short stacking energy: -5.337 Base-Backbone interact. energy: -1.059 local terms energy: -32.285325 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -5.230 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: 1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -32.892364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.892364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.892364 (E_RNA) where: Base-Base interactions energy: -5.943 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.314 local terms energy: -26.634982 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -5.472 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: 3.543 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -55.356104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.356104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.356104 (E_RNA) where: Base-Base interactions energy: -15.240 where: short stacking energy: -15.240 Base-Backbone interact. energy: -0.036 local terms energy: -40.080309 where: bonds (distance) C4'-P energy: -7.271 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -6.418 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: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -57.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.985544 (E_RNA) where: Base-Base interactions energy: -15.422 where: short stacking energy: -15.422 Base-Backbone interact. energy: -0.000 local terms energy: -42.563474 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -52.981349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.981349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.981349 (E_RNA) where: Base-Base interactions energy: -23.575 where: short stacking energy: -11.936 Base-Backbone interact. energy: -0.334 local terms energy: -29.072429 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -2.267 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -44.951321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.951321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.951321 (E_RNA) where: Base-Base interactions energy: -11.059 where: short stacking energy: -10.508 Base-Backbone interact. energy: -0.092 local terms energy: -33.800109 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -7.458 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -44.297519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.297519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.297519 (E_RNA) where: Base-Base interactions energy: -14.533 where: short stacking energy: -14.533 Base-Backbone interact. energy: -0.188 local terms energy: -29.576778 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -5.133 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -41.083856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.083856 (E_RNA) where: Base-Base interactions energy: -13.109 where: short stacking energy: -9.875 Base-Backbone interact. energy: -0.080 local terms energy: -27.894623 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -43.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.399717 (E_RNA) where: Base-Base interactions energy: -14.209 where: short stacking energy: -14.209 Base-Backbone interact. energy: 0.320 local terms energy: -29.511072 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -42.702661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.702661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.702661 (E_RNA) where: Base-Base interactions energy: -12.478 where: short stacking energy: -6.887 Base-Backbone interact. energy: -0.291 local terms energy: -29.933330 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -4.285 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -37.972679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.972679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.972679 (E_RNA) where: Base-Base interactions energy: -2.331 where: short stacking energy: -1.445 Base-Backbone interact. energy: 0.780 local terms energy: -36.421450 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -0.752 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: 416 Temperature: 1.350000 Total energy: -36.252479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.252479 (E_RNA) where: Base-Base interactions energy: -8.440 where: short stacking energy: -6.636 Base-Backbone interact. energy: -0.054 local terms energy: -27.759206 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -2.782 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -50.415504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.415504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.415504 (E_RNA) where: Base-Base interactions energy: -12.381 where: short stacking energy: -12.381 Base-Backbone interact. energy: -0.002 local terms energy: -38.031946 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -9.107 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -51.433400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.433400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.433400 (E_RNA) where: Base-Base interactions energy: -20.246 where: short stacking energy: -6.370 Base-Backbone interact. energy: -0.273 local terms energy: -30.913643 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -4.111 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -55.530695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.530695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.530695 (E_RNA) where: Base-Base interactions energy: -14.724 where: short stacking energy: -11.315 Base-Backbone interact. energy: -0.022 local terms energy: -40.784646 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -48.784291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.784291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.784291 (E_RNA) where: Base-Base interactions energy: -15.007 where: short stacking energy: -10.180 Base-Backbone interact. energy: -0.055 local terms energy: -33.722629 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: 0.326 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -41.671322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.671322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.671322 (E_RNA) where: Base-Base interactions energy: -9.797 where: short stacking energy: -9.797 Base-Backbone interact. energy: -0.018 local terms energy: -31.855757 where: bonds (distance) C4'-P energy: -7.533 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -43.813809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.813809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.813809 (E_RNA) where: Base-Base interactions energy: -11.940 where: short stacking energy: -11.940 Base-Backbone interact. energy: -0.027 local terms energy: -31.846327 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -7.729 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -41.778665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.778665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.778665 (E_RNA) where: Base-Base interactions energy: -6.521 where: short stacking energy: -7.854 Base-Backbone interact. energy: -0.068 local terms energy: -35.188889 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -2.592 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -39.658233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.658233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.658233 (E_RNA) where: Base-Base interactions energy: -17.700 where: short stacking energy: -11.234 Base-Backbone interact. energy: -0.211 local terms energy: -21.747241 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -1.926 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -40.633766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.633766 (E_RNA) where: Base-Base interactions energy: -11.689 where: short stacking energy: -11.673 Base-Backbone interact. energy: -0.299 local terms energy: -28.646206 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -8.329 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -35.359784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.359784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.359784 (E_RNA) where: Base-Base interactions energy: -2.913 where: short stacking energy: -2.913 Base-Backbone interact. energy: -0.001 local terms energy: -32.446371 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: 2.224 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: 418 Temperature: 0.900000 Total energy: -56.098475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.098475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.098475 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.150 local terms energy: -39.504087 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -5.105 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -50.129168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.129168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.129168 (E_RNA) where: Base-Base interactions energy: -17.192 where: short stacking energy: -16.150 Base-Backbone interact. energy: -0.067 local terms energy: -32.870065 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -5.718 flat angles P-C4'-P energy: -5.419 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -53.130541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.130541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.130541 (E_RNA) where: Base-Base interactions energy: -20.444 where: short stacking energy: -16.136 Base-Backbone interact. energy: 0.857 local terms energy: -33.544249 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -5.971 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -46.671081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.671081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.671081 (E_RNA) where: Base-Base interactions energy: -13.907 where: short stacking energy: -14.428 Base-Backbone interact. energy: -0.003 local terms energy: -32.761263 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -48.539085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.539085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.539085 (E_RNA) where: Base-Base interactions energy: -11.361 where: short stacking energy: -11.361 Base-Backbone interact. energy: -0.401 local terms energy: -36.777356 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -50.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.899378 (E_RNA) where: Base-Base interactions energy: -15.841 where: short stacking energy: -15.908 Base-Backbone interact. energy: -0.001 local terms energy: -35.057972 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -45.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.180981 (E_RNA) where: Base-Base interactions energy: -10.477 where: short stacking energy: -9.539 Base-Backbone interact. energy: -0.117 local terms energy: -34.586962 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -1.046 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -42.906270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.906270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.906270 (E_RNA) where: Base-Base interactions energy: -12.417 where: short stacking energy: -12.417 Base-Backbone interact. energy: -0.013 local terms energy: -30.475563 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -42.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.180867 (E_RNA) where: Base-Base interactions energy: -10.490 where: short stacking energy: -7.636 Base-Backbone interact. energy: -0.036 local terms energy: -31.654490 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -36.747014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.747014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.747014 (E_RNA) where: Base-Base interactions energy: -9.493 where: short stacking energy: -9.493 Base-Backbone interact. energy: -0.037 local terms energy: -27.217034 where: bonds (distance) C4'-P energy: -6.517 bonds (distance) P-C4' energy: -7.020 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.705 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -50.610955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.610955 (E_RNA) where: Base-Base interactions energy: -13.950 where: short stacking energy: -8.511 Base-Backbone interact. energy: -0.706 local terms energy: -35.954965 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -6.978 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -49.435730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.435730 (E_RNA) where: Base-Base interactions energy: -11.570 where: short stacking energy: -10.767 Base-Backbone interact. energy: -0.171 local terms energy: -37.694568 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -51.101268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.101268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.101268 (E_RNA) where: Base-Base interactions energy: -16.893 where: short stacking energy: -8.545 Base-Backbone interact. energy: -0.031 local terms energy: -34.177797 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: 0.391 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -48.038532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.038532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.038532 (E_RNA) where: Base-Base interactions energy: -16.282 where: short stacking energy: -16.282 Base-Backbone interact. energy: -0.000 local terms energy: -31.756006 where: bonds (distance) C4'-P energy: -5.802 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -44.008827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.008827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.008827 (E_RNA) where: Base-Base interactions energy: -14.009 where: short stacking energy: -9.315 Base-Backbone interact. energy: -0.027 local terms energy: -29.972656 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -6.415 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -48.651463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.651463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.651463 (E_RNA) where: Base-Base interactions energy: -14.520 where: short stacking energy: -9.249 Base-Backbone interact. energy: -0.709 local terms energy: -33.422177 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -41.183909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.183909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.183909 (E_RNA) where: Base-Base interactions energy: -9.265 where: short stacking energy: -9.265 Base-Backbone interact. energy: 0.437 local terms energy: -32.356747 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -6.758 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -44.226369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.226369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.226369 (E_RNA) where: Base-Base interactions energy: -12.703 where: short stacking energy: -12.703 Base-Backbone interact. energy: -0.176 local terms energy: -31.346702 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -3.912 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -40.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.814161 (E_RNA) where: Base-Base interactions energy: -10.272 where: short stacking energy: -10.272 Base-Backbone interact. energy: -0.099 local terms energy: -30.442823 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -2.059 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -37.036917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.036917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.036917 (E_RNA) where: Base-Base interactions energy: -9.198 where: short stacking energy: -5.847 Base-Backbone interact. energy: -0.408 local terms energy: -27.430928 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -4.094 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -53.855263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.855263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.855263 (E_RNA) where: Base-Base interactions energy: -16.352 where: short stacking energy: -15.970 Base-Backbone interact. energy: -0.074 local terms energy: -37.429538 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -6.502 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -48.688025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.688025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.688025 (E_RNA) where: Base-Base interactions energy: -18.985 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.800 local terms energy: -28.903081 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -3.018 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -53.025146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.025146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.025146 (E_RNA) where: Base-Base interactions energy: -15.865 where: short stacking energy: -15.865 Base-Backbone interact. energy: -0.008 local terms energy: -37.152464 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -7.541 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -44.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.176587 (E_RNA) where: Base-Base interactions energy: -9.092 where: short stacking energy: -9.092 Base-Backbone interact. energy: -0.103 local terms energy: -34.982239 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -45.576595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.576595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.576595 (E_RNA) where: Base-Base interactions energy: -9.706 where: short stacking energy: -9.706 Base-Backbone interact. energy: -0.143 local terms energy: -35.726946 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -5.194 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -40.656891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.656891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.656891 (E_RNA) where: Base-Base interactions energy: -8.867 where: short stacking energy: -7.153 Base-Backbone interact. energy: -0.121 local terms energy: -31.669019 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -4.162 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -49.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.105738 (E_RNA) where: Base-Base interactions energy: -12.453 where: short stacking energy: -10.531 Base-Backbone interact. energy: -0.174 local terms energy: -36.479012 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -39.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.554044 (E_RNA) where: Base-Base interactions energy: -7.815 where: short stacking energy: -7.815 Base-Backbone interact. energy: -0.080 local terms energy: -31.658601 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -4.810 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -37.117944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.117944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.117944 (E_RNA) where: Base-Base interactions energy: -11.735 where: short stacking energy: -6.388 Base-Backbone interact. energy: -0.272 local terms energy: -25.110190 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -4.905 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: 4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -39.131663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.131663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.131663 (E_RNA) where: Base-Base interactions energy: -8.234 where: short stacking energy: -8.234 Base-Backbone interact. energy: -0.039 local terms energy: -30.859311 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -53.406953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.406953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.406953 (E_RNA) where: Base-Base interactions energy: -13.213 where: short stacking energy: -12.767 Base-Backbone interact. energy: -0.145 local terms energy: -40.049183 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -55.083043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.083043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.083043 (E_RNA) where: Base-Base interactions energy: -12.756 where: short stacking energy: -12.756 Base-Backbone interact. energy: -0.072 local terms energy: -42.254621 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -7.389 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -44.304806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.304806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.304806 (E_RNA) where: Base-Base interactions energy: -10.618 where: short stacking energy: -10.618 Base-Backbone interact. energy: -0.590 local terms energy: -33.096431 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -45.148336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.148336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.148336 (E_RNA) where: Base-Base interactions energy: -10.618 where: short stacking energy: -10.618 Base-Backbone interact. energy: -0.030 local terms energy: -34.500170 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -4.509 flat angles P-C4'-P energy: -7.309 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -44.394556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.394556 (E_RNA) where: Base-Base interactions energy: -8.986 where: short stacking energy: -8.986 Base-Backbone interact. energy: -0.191 local terms energy: -35.217404 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -8.879 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -40.302450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.302450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.302450 (E_RNA) where: Base-Base interactions energy: -9.443 where: short stacking energy: -7.729 Base-Backbone interact. energy: -0.239 local terms energy: -30.620595 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -6.779 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -41.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.090429 (E_RNA) where: Base-Base interactions energy: -9.825 where: short stacking energy: -9.825 Base-Backbone interact. energy: -0.027 local terms energy: -31.238846 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -43.944050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.944050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.944050 (E_RNA) where: Base-Base interactions energy: -12.753 where: short stacking energy: -12.753 Base-Backbone interact. energy: -0.069 local terms energy: -31.121936 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -3.095 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -44.132360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.132360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.132360 (E_RNA) where: Base-Base interactions energy: -10.672 where: short stacking energy: -10.672 Base-Backbone interact. energy: -0.156 local terms energy: -33.303995 where: bonds (distance) C4'-P energy: -4.050 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -6.977 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: 421 Temperature: 1.350000 Total energy: -38.408027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.408027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.408027 (E_RNA) where: Base-Base interactions energy: -10.925 where: short stacking energy: -5.502 Base-Backbone interact. energy: -0.122 local terms energy: -27.360265 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -47.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.516861 (E_RNA) where: Base-Base interactions energy: -13.546 where: short stacking energy: -13.546 Base-Backbone interact. energy: -0.079 local terms energy: -33.891585 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -55.546738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.546738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.546738 (E_RNA) where: Base-Base interactions energy: -17.010 where: short stacking energy: -15.671 Base-Backbone interact. energy: -0.053 local terms energy: -38.484028 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -6.219 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -47.415654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.415654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.415654 (E_RNA) where: Base-Base interactions energy: -10.486 where: short stacking energy: -9.448 Base-Backbone interact. energy: -0.360 local terms energy: -36.569982 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -53.696108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.696108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.696108 (E_RNA) where: Base-Base interactions energy: -15.625 where: short stacking energy: -14.702 Base-Backbone interact. energy: -0.095 local terms energy: -37.975657 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -9.554 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -47.001011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.001011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.001011 (E_RNA) where: Base-Base interactions energy: -8.793 where: short stacking energy: -8.793 Base-Backbone interact. energy: -0.128 local terms energy: -38.080323 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -44.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.112817 (E_RNA) where: Base-Base interactions energy: -10.305 where: short stacking energy: -7.342 Base-Backbone interact. energy: -0.076 local terms energy: -33.732110 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -37.582163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.582163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.582163 (E_RNA) where: Base-Base interactions energy: -4.944 where: short stacking energy: -4.633 Base-Backbone interact. energy: -0.190 local terms energy: -32.448953 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -41.154745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.154745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.154745 (E_RNA) where: Base-Base interactions energy: -17.561 where: short stacking energy: -7.936 Base-Backbone interact. energy: -0.024 local terms energy: -23.569370 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -6.165 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -40.830448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.830448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.830448 (E_RNA) where: Base-Base interactions energy: -8.247 where: short stacking energy: -8.247 Base-Backbone interact. energy: -1.304 local terms energy: -31.279221 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -37.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.758297 (E_RNA) where: Base-Base interactions energy: -4.457 where: short stacking energy: -3.934 Base-Backbone interact. energy: -0.019 local terms energy: -33.282151 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -52.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.701957 (E_RNA) where: Base-Base interactions energy: -13.169 where: short stacking energy: -12.940 Base-Backbone interact. energy: 0.788 local terms energy: -40.320727 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -6.442 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -50.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.665198 (E_RNA) where: Base-Base interactions energy: -19.464 where: short stacking energy: -15.651 Base-Backbone interact. energy: 1.224 local terms energy: -32.424593 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -51.148540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.148540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.148540 (E_RNA) where: Base-Base interactions energy: -13.338 where: short stacking energy: -12.612 Base-Backbone interact. energy: -0.025 local terms energy: -37.785572 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -3.982 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -52.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.175314 (E_RNA) where: Base-Base interactions energy: -12.446 where: short stacking energy: -12.446 Base-Backbone interact. energy: -0.075 local terms energy: -39.654176 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -41.089902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.089902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.089902 (E_RNA) where: Base-Base interactions energy: -8.664 where: short stacking energy: -8.664 Base-Backbone interact. energy: -0.009 local terms energy: -32.417015 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -6.630 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -42.928019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.928019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.928019 (E_RNA) where: Base-Base interactions energy: -8.666 where: short stacking energy: -7.551 Base-Backbone interact. energy: -1.071 local terms energy: -33.190496 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -43.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.169442 (E_RNA) where: Base-Base interactions energy: -9.869 where: short stacking energy: -9.869 Base-Backbone interact. energy: -0.042 local terms energy: -33.259141 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -42.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.816545 (E_RNA) where: Base-Base interactions energy: -14.058 where: short stacking energy: -9.795 Base-Backbone interact. energy: -0.008 local terms energy: -28.750682 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -42.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.851654 (E_RNA) where: Base-Base interactions energy: -13.506 where: short stacking energy: -6.432 Base-Backbone interact. energy: -0.205 local terms energy: -29.140006 where: bonds (distance) C4'-P energy: -6.493 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: 1.960 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -38.209407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.209407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.209407 (E_RNA) where: Base-Base interactions energy: -3.328 where: short stacking energy: -3.328 Base-Backbone interact. energy: -0.267 local terms energy: -34.613921 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -5.786 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -57.452843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.452843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.452843 (E_RNA) where: Base-Base interactions energy: -17.312 where: short stacking energy: -14.611 Base-Backbone interact. energy: -0.090 local terms energy: -40.050460 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -51.308443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.308443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.308443 (E_RNA) where: Base-Base interactions energy: -19.079 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.163 local terms energy: -32.066296 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.421 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -55.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.578318 (E_RNA) where: Base-Base interactions energy: -14.832 where: short stacking energy: -14.832 Base-Backbone interact. energy: -0.000 local terms energy: -40.746121 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -44.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.607227 (E_RNA) where: Base-Base interactions energy: -10.563 where: short stacking energy: -10.563 Base-Backbone interact. energy: -0.031 local terms energy: -34.013963 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -6.680 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -47.092186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.092186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.092186 (E_RNA) where: Base-Base interactions energy: -11.608 where: short stacking energy: -11.608 Base-Backbone interact. energy: -0.292 local terms energy: -35.192193 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -45.820213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.820213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.820213 (E_RNA) where: Base-Base interactions energy: -12.200 where: short stacking energy: -12.200 Base-Backbone interact. energy: -0.043 local terms energy: -33.577056 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -41.884644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.884644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.884644 (E_RNA) where: Base-Base interactions energy: -8.801 where: short stacking energy: -5.926 Base-Backbone interact. energy: -0.175 local terms energy: -32.908328 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -39.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.543563 (E_RNA) where: Base-Base interactions energy: -10.595 where: short stacking energy: -8.760 Base-Backbone interact. energy: -0.014 local terms energy: -28.935522 where: bonds (distance) C4'-P energy: -5.987 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -39.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.400630 (E_RNA) where: Base-Base interactions energy: -7.466 where: short stacking energy: -7.466 Base-Backbone interact. energy: 0.546 local terms energy: -32.480202 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -37.064259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.064259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.064259 (E_RNA) where: Base-Base interactions energy: -8.159 where: short stacking energy: -5.177 Base-Backbone interact. energy: -0.151 local terms energy: -28.754154 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -4.852 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -55.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.694806 (E_RNA) where: Base-Base interactions energy: -21.922 where: short stacking energy: -16.963 Base-Backbone interact. energy: -0.035 local terms energy: -33.738009 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -47.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.939953 (E_RNA) where: Base-Base interactions energy: -11.067 where: short stacking energy: -11.067 Base-Backbone interact. energy: -0.005 local terms energy: -36.867944 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -49.032387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.032387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.032387 (E_RNA) where: Base-Base interactions energy: -10.737 where: short stacking energy: -10.737 Base-Backbone interact. energy: -0.008 local terms energy: -38.287707 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -8.139 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -50.399573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.399573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.399573 (E_RNA) where: Base-Base interactions energy: -13.670 where: short stacking energy: -11.147 Base-Backbone interact. energy: -0.035 local terms energy: -36.694485 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -43.970147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.970147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.970147 (E_RNA) where: Base-Base interactions energy: -11.956 where: short stacking energy: -10.562 Base-Backbone interact. energy: -0.008 local terms energy: -32.006647 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -6.288 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -0.755 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -41.831488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.831488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.831488 (E_RNA) where: Base-Base interactions energy: -10.058 where: short stacking energy: -5.606 Base-Backbone interact. energy: -0.027 local terms energy: -31.746473 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -42.586950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.586950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.586950 (E_RNA) where: Base-Base interactions energy: -13.214 where: short stacking energy: -9.027 Base-Backbone interact. energy: -0.146 local terms energy: -29.227263 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -6.124 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -48.319819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.319819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.319819 (E_RNA) where: Base-Base interactions energy: -15.399 where: short stacking energy: -15.399 Base-Backbone interact. energy: -0.035 local terms energy: -32.885566 where: bonds (distance) C4'-P energy: -4.948 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: -5.785 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -41.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.375417 (E_RNA) where: Base-Base interactions energy: -9.306 where: short stacking energy: -9.306 Base-Backbone interact. energy: -0.107 local terms energy: -31.963087 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -39.908454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.908454 (E_RNA) where: Base-Base interactions energy: -6.165 where: short stacking energy: -6.165 Base-Backbone interact. energy: -0.001 local terms energy: -33.742860 where: bonds (distance) C4'-P energy: -7.412 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -1.299 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -57.744350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.744350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.744350 (E_RNA) where: Base-Base interactions energy: -18.272 where: short stacking energy: -18.272 Base-Backbone interact. energy: -0.112 local terms energy: -39.360018 where: bonds (distance) C4'-P energy: -5.793 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -51.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.375052 (E_RNA) where: Base-Base interactions energy: -15.381 where: short stacking energy: -12.233 Base-Backbone interact. energy: -0.228 local terms energy: -35.766316 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -50.779992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.779992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.779992 (E_RNA) where: Base-Base interactions energy: -16.003 where: short stacking energy: -14.039 Base-Backbone interact. energy: -0.146 local terms energy: -34.631568 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -47.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.746192 (E_RNA) where: Base-Base interactions energy: -16.212 where: short stacking energy: -13.780 Base-Backbone interact. energy: -0.024 local terms energy: -31.510938 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -8.016 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -5.475 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -51.582993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.582993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.582993 (E_RNA) where: Base-Base interactions energy: -13.252 where: short stacking energy: -13.252 Base-Backbone interact. energy: -0.002 local terms energy: -38.328780 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -42.406411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.406411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.406411 (E_RNA) where: Base-Base interactions energy: -11.920 where: short stacking energy: -11.920 Base-Backbone interact. energy: 0.807 local terms energy: -31.292937 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -6.598 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -42.859241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.859241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.859241 (E_RNA) where: Base-Base interactions energy: -10.126 where: short stacking energy: -8.212 Base-Backbone interact. energy: -0.002 local terms energy: -32.731705 where: bonds (distance) C4'-P energy: -7.247 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -42.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.200538 (E_RNA) where: Base-Base interactions energy: -11.513 where: short stacking energy: -6.251 Base-Backbone interact. energy: -0.045 local terms energy: -30.642557 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -8.723 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -35.572706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.572706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.572706 (E_RNA) where: Base-Base interactions energy: -4.565 where: short stacking energy: -4.565 Base-Backbone interact. energy: -0.212 local terms energy: -30.795706 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -9.102 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -37.394907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.394907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.394907 (E_RNA) where: Base-Base interactions energy: -3.607 where: short stacking energy: -3.607 Base-Backbone interact. energy: -0.087 local terms energy: -33.700409 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -53.030110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.030110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.030110 (E_RNA) where: Base-Base interactions energy: -15.072 where: short stacking energy: -15.072 Base-Backbone interact. energy: -0.020 local terms energy: -37.938317 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -53.222224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.222224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.222224 (E_RNA) where: Base-Base interactions energy: -14.357 where: short stacking energy: -14.013 Base-Backbone interact. energy: -0.015 local terms energy: -38.850505 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -57.414977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.414977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.414977 (E_RNA) where: Base-Base interactions energy: -28.146 where: short stacking energy: -13.076 Base-Backbone interact. energy: 1.812 local terms energy: -31.081097 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: 1.579 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -52.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.409539 (E_RNA) where: Base-Base interactions energy: -15.402 where: short stacking energy: -11.881 Base-Backbone interact. energy: -0.000 local terms energy: -37.007636 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -4.209 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -43.486958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.486958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.486958 (E_RNA) where: Base-Base interactions energy: -15.198 where: short stacking energy: -15.198 Base-Backbone interact. energy: -0.004 local terms energy: -28.285064 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -2.972 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -45.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.072346 (E_RNA) where: Base-Base interactions energy: -7.145 where: short stacking energy: -7.145 Base-Backbone interact. energy: -0.004 local terms energy: -37.923283 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -43.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.525415 (E_RNA) where: Base-Base interactions energy: -15.124 where: short stacking energy: -15.124 Base-Backbone interact. energy: -0.068 local terms energy: -28.333459 where: bonds (distance) C4'-P energy: -4.745 bonds (distance) P-C4' energy: -6.419 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -40.359197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.359197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.359197 (E_RNA) where: Base-Base interactions energy: -13.716 where: short stacking energy: -10.623 Base-Backbone interact. energy: -0.005 local terms energy: -26.637731 where: bonds (distance) C4'-P energy: -3.267 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -3.163 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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -39.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.998526 (E_RNA) where: Base-Base interactions energy: -6.104 where: short stacking energy: -6.104 Base-Backbone interact. energy: -0.057 local terms energy: -33.837892 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -37.043010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.043010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.043010 (E_RNA) where: Base-Base interactions energy: -4.155 where: short stacking energy: -4.155 Base-Backbone interact. energy: -0.053 local terms energy: -32.835381 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -57.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.624566 (E_RNA) where: Base-Base interactions energy: -14.367 where: short stacking energy: -14.367 Base-Backbone interact. energy: -0.027 local terms energy: -43.230484 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -55.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.312764 (E_RNA) where: Base-Base interactions energy: -16.306 where: short stacking energy: -15.060 Base-Backbone interact. energy: -0.042 local terms energy: -38.964655 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -3.089 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -48.033961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.033961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.033961 (E_RNA) where: Base-Base interactions energy: -15.768 where: short stacking energy: -15.768 Base-Backbone interact. energy: 0.194 local terms energy: -32.459703 where: bonds (distance) C4'-P energy: -5.763 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -51.197936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.197936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.197936 (E_RNA) where: Base-Base interactions energy: -15.373 where: short stacking energy: -15.373 Base-Backbone interact. energy: -0.001 local terms energy: -35.824128 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -50.907471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.907471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.907471 (E_RNA) where: Base-Base interactions energy: -18.598 where: short stacking energy: -14.409 Base-Backbone interact. energy: -0.081 local terms energy: -32.228003 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -47.080015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.080015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.080015 (E_RNA) where: Base-Base interactions energy: -13.173 where: short stacking energy: -13.173 Base-Backbone interact. energy: -0.500 local terms energy: -33.407569 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -41.015812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.015812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.015812 (E_RNA) where: Base-Base interactions energy: -10.683 where: short stacking energy: -9.112 Base-Backbone interact. energy: -0.030 local terms energy: -30.302803 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -43.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.953010 (E_RNA) where: Base-Base interactions energy: -12.818 where: short stacking energy: -7.806 Base-Backbone interact. energy: -0.066 local terms energy: -31.069304 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -36.368302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.368302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.368302 (E_RNA) where: Base-Base interactions energy: -6.590 where: short stacking energy: -6.590 Base-Backbone interact. energy: -0.035 local terms energy: -29.743491 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -2.591 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -39.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.583419 (E_RNA) where: Base-Base interactions energy: -9.017 where: short stacking energy: -6.474 Base-Backbone interact. energy: -0.028 local terms energy: -30.538065 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -5.210 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -53.905571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.905571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.905571 (E_RNA) where: Base-Base interactions energy: -19.272 where: short stacking energy: -10.600 Base-Backbone interact. energy: -0.068 local terms energy: -34.565913 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -55.220895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.220895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.220895 (E_RNA) where: Base-Base interactions energy: -16.735 where: short stacking energy: -15.767 Base-Backbone interact. energy: -0.048 local terms energy: -38.437952 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -54.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.149690 (E_RNA) where: Base-Base interactions energy: -16.763 where: short stacking energy: -16.763 Base-Backbone interact. energy: -0.004 local terms energy: -37.381922 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -45.043647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.043647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.043647 (E_RNA) where: Base-Base interactions energy: -17.016 where: short stacking energy: -8.002 Base-Backbone interact. energy: -0.036 local terms energy: -27.991044 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -5.011 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -44.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.980985 (E_RNA) where: Base-Base interactions energy: -7.448 where: short stacking energy: -7.448 Base-Backbone interact. energy: -0.035 local terms energy: -37.498060 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -47.141507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.141507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.141507 (E_RNA) where: Base-Base interactions energy: -11.897 where: short stacking energy: -11.897 Base-Backbone interact. energy: -0.014 local terms energy: -35.231077 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -39.549479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.549479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.549479 (E_RNA) where: Base-Base interactions energy: -13.726 where: short stacking energy: -8.851 Base-Backbone interact. energy: -0.160 local terms energy: -25.663996 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: 0.820 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -40.907238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.907238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.907238 (E_RNA) where: Base-Base interactions energy: -9.745 where: short stacking energy: -9.745 Base-Backbone interact. energy: -0.020 local terms energy: -31.142314 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -42.139918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.139918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.139918 (E_RNA) where: Base-Base interactions energy: -9.921 where: short stacking energy: -9.921 Base-Backbone interact. energy: -0.130 local terms energy: -32.089468 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -0.124 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -38.015003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.015003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.015003 (E_RNA) where: Base-Base interactions energy: -13.295 where: short stacking energy: -11.051 Base-Backbone interact. energy: -0.001 local terms energy: -24.718678 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -7.991 flat angles C4'-P-C4' energy: -4.618 flat angles P-C4'-P energy: -2.858 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -53.736349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.736349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.736349 (E_RNA) where: Base-Base interactions energy: -15.431 where: short stacking energy: -10.255 Base-Backbone interact. energy: -0.163 local terms energy: -38.142077 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -54.627933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.627933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.627933 (E_RNA) where: Base-Base interactions energy: -14.767 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.001 local terms energy: -39.859745 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -54.513356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.513356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.513356 (E_RNA) where: Base-Base interactions energy: -20.686 where: short stacking energy: -15.435 Base-Backbone interact. energy: -0.226 local terms energy: -33.600712 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: 0.640 tors. eta vs tors. theta energy: -6.140 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -44.996016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.996016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.996016 (E_RNA) where: Base-Base interactions energy: -10.079 where: short stacking energy: -10.079 Base-Backbone interact. energy: -0.057 local terms energy: -34.860351 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -48.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.236354 (E_RNA) where: Base-Base interactions energy: -15.207 where: short stacking energy: -11.797 Base-Backbone interact. energy: -0.000 local terms energy: -33.028825 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -43.602808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.602808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.602808 (E_RNA) where: Base-Base interactions energy: -9.434 where: short stacking energy: -9.434 Base-Backbone interact. energy: -0.044 local terms energy: -34.124720 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -44.389129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.389129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.389129 (E_RNA) where: Base-Base interactions energy: -12.469 where: short stacking energy: -7.868 Base-Backbone interact. energy: -0.017 local terms energy: -31.903178 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -42.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.162403 (E_RNA) where: Base-Base interactions energy: -7.618 where: short stacking energy: -7.618 Base-Backbone interact. energy: -0.206 local terms energy: -34.338586 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: 2.040 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -39.846381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.846381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.846381 (E_RNA) where: Base-Base interactions energy: -6.260 where: short stacking energy: -3.278 Base-Backbone interact. energy: -0.058 local terms energy: -33.529298 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -39.576561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.576561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.576561 (E_RNA) where: Base-Base interactions energy: -11.847 where: short stacking energy: -9.572 Base-Backbone interact. energy: -0.205 local terms energy: -27.524798 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -9.193 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -2.810 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -56.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.318368 (E_RNA) where: Base-Base interactions energy: -22.764 where: short stacking energy: -16.610 Base-Backbone interact. energy: -0.006 local terms energy: -33.547937 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -50.345379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.345379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.345379 (E_RNA) where: Base-Base interactions energy: -11.686 where: short stacking energy: -9.501 Base-Backbone interact. energy: -0.085 local terms energy: -38.574378 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -53.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.387506 (E_RNA) where: Base-Base interactions energy: -16.123 where: short stacking energy: -14.740 Base-Backbone interact. energy: -0.003 local terms energy: -37.261613 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -4.251 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -50.419773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.419773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.419773 (E_RNA) where: Base-Base interactions energy: -14.474 where: short stacking energy: -13.068 Base-Backbone interact. energy: 0.253 local terms energy: -36.199071 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -5.538 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -44.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.965462 (E_RNA) where: Base-Base interactions energy: -13.472 where: short stacking energy: -8.765 Base-Backbone interact. energy: 0.091 local terms energy: -31.584373 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: 0.800 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: 431 Temperature: 1.150000 Total energy: -45.465047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.465047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.465047 (E_RNA) where: Base-Base interactions energy: -10.586 where: short stacking energy: -10.790 Base-Backbone interact. energy: -0.002 local terms energy: -34.877065 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -5.074 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -41.245501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.245501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.245501 (E_RNA) where: Base-Base interactions energy: -7.842 where: short stacking energy: -6.415 Base-Backbone interact. energy: -0.335 local terms energy: -33.068872 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -8.477 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -8.180 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -44.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.808846 (E_RNA) where: Base-Base interactions energy: -16.155 where: short stacking energy: -16.155 Base-Backbone interact. energy: -0.000 local terms energy: -28.653667 where: bonds (distance) C4'-P energy: -4.944 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -42.578100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.578100 (E_RNA) where: Base-Base interactions energy: -13.197 where: short stacking energy: -13.197 Base-Backbone interact. energy: -0.176 local terms energy: -29.204517 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -38.499490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.499490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.499490 (E_RNA) where: Base-Base interactions energy: -9.074 where: short stacking energy: -7.830 Base-Backbone interact. energy: -0.030 local terms energy: -29.395839 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -5.050 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -53.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.876145 (E_RNA) where: Base-Base interactions energy: -15.059 where: short stacking energy: -14.367 Base-Backbone interact. energy: -0.002 local terms energy: -38.815144 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -7.463 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -53.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.571903 (E_RNA) where: Base-Base interactions energy: -15.983 where: short stacking energy: -15.983 Base-Backbone interact. energy: -0.001 local terms energy: -37.587880 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -5.194 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -49.887840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.887840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.887840 (E_RNA) where: Base-Base interactions energy: -16.637 where: short stacking energy: -16.637 Base-Backbone interact. energy: -0.104 local terms energy: -33.146630 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -51.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.605237 (E_RNA) where: Base-Base interactions energy: -15.974 where: short stacking energy: -15.826 Base-Backbone interact. energy: -0.105 local terms energy: -35.526905 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -48.728726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.728726 (E_RNA) where: Base-Base interactions energy: -12.626 where: short stacking energy: -12.626 Base-Backbone interact. energy: -0.000 local terms energy: -36.102596 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -44.348121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.348121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.348121 (E_RNA) where: Base-Base interactions energy: -13.388 where: short stacking energy: -8.703 Base-Backbone interact. energy: -0.013 local terms energy: -30.946547 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -0.012 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -42.339386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.339386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.339386 (E_RNA) where: Base-Base interactions energy: -6.961 where: short stacking energy: -6.961 Base-Backbone interact. energy: 0.147 local terms energy: -35.525725 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -9.643 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -40.229738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.229738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.229738 (E_RNA) where: Base-Base interactions energy: -10.842 where: short stacking energy: -10.738 Base-Backbone interact. energy: -0.047 local terms energy: -29.341007 where: bonds (distance) C4'-P energy: -5.739 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -3.857 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -38.156196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.156196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.156196 (E_RNA) where: Base-Base interactions energy: -4.145 where: short stacking energy: -4.145 Base-Backbone interact. energy: -0.043 local terms energy: -33.968753 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -1.461 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -43.720080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.720080 (E_RNA) where: Base-Base interactions energy: -9.470 where: short stacking energy: -9.470 Base-Backbone interact. energy: -0.485 local terms energy: -33.765537 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -7.908 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -55.801917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.801917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.801917 (E_RNA) where: Base-Base interactions energy: -17.802 where: short stacking energy: -16.915 Base-Backbone interact. energy: -1.024 local terms energy: -36.974973 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -53.806226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.806226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.806226 (E_RNA) where: Base-Base interactions energy: -16.454 where: short stacking energy: -13.102 Base-Backbone interact. energy: -0.071 local terms energy: -37.281389 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -49.490542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.490542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.490542 (E_RNA) where: Base-Base interactions energy: -13.865 where: short stacking energy: -13.865 Base-Backbone interact. energy: -0.008 local terms energy: -35.617129 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -8.471 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -1.739 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -51.126285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.126285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.126285 (E_RNA) where: Base-Base interactions energy: -13.443 where: short stacking energy: -13.520 Base-Backbone interact. energy: -0.000 local terms energy: -37.682660 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -51.506991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.506991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.506991 (E_RNA) where: Base-Base interactions energy: -17.685 where: short stacking energy: -16.167 Base-Backbone interact. energy: -0.523 local terms energy: -33.299175 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -45.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.924688 (E_RNA) where: Base-Base interactions energy: -11.161 where: short stacking energy: -11.161 Base-Backbone interact. energy: -0.025 local terms energy: -34.739432 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -6.361 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -39.409573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.409573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.409573 (E_RNA) where: Base-Base interactions energy: -11.723 where: short stacking energy: -9.101 Base-Backbone interact. energy: -0.100 local terms energy: -27.586028 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -9.449 flat angles P-C4'-P energy: -2.204 tors. eta vs tors. theta energy: 1.245 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -39.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.966359 (E_RNA) where: Base-Base interactions energy: -5.769 where: short stacking energy: -5.769 Base-Backbone interact. energy: -0.140 local terms energy: -34.057400 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -6.286 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -41.026787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.026787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.026787 (E_RNA) where: Base-Base interactions energy: -12.419 where: short stacking energy: -12.419 Base-Backbone interact. energy: -0.008 local terms energy: -28.600062 where: bonds (distance) C4'-P energy: -6.750 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -35.255876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.255876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.255876 (E_RNA) where: Base-Base interactions energy: -5.108 where: short stacking energy: -5.108 Base-Backbone interact. energy: -0.701 local terms energy: -29.446399 where: bonds (distance) C4'-P energy: -4.800 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -0.966 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -55.133279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.133279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.133279 (E_RNA) where: Base-Base interactions energy: -12.880 where: short stacking energy: -12.880 Base-Backbone interact. energy: -0.137 local terms energy: -42.116568 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -5.690 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -52.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.441756 (E_RNA) where: Base-Base interactions energy: -12.349 where: short stacking energy: -12.349 Base-Backbone interact. energy: -0.002 local terms energy: -40.091608 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -3.957 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -48.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.209125 (E_RNA) where: Base-Base interactions energy: -12.256 where: short stacking energy: -12.256 Base-Backbone interact. energy: -0.149 local terms energy: -35.804156 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -43.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.253573 (E_RNA) where: Base-Base interactions energy: -9.327 where: short stacking energy: -9.327 Base-Backbone interact. energy: -0.084 local terms energy: -33.842294 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: 1.459 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -46.983295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.983295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.983295 (E_RNA) where: Base-Base interactions energy: -12.877 where: short stacking energy: -9.668 Base-Backbone interact. energy: -0.028 local terms energy: -34.077861 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -5.127 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -41.674252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.674252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.674252 (E_RNA) where: Base-Base interactions energy: -9.277 where: short stacking energy: -8.562 Base-Backbone interact. energy: -0.009 local terms energy: -32.388668 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -43.969202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.969202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.969202 (E_RNA) where: Base-Base interactions energy: -12.183 where: short stacking energy: -7.620 Base-Backbone interact. energy: -0.192 local terms energy: -31.594790 where: bonds (distance) C4'-P energy: -5.623 bonds (distance) P-C4' energy: -8.374 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -1.082 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -40.519769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.519769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.519769 (E_RNA) where: Base-Base interactions energy: -11.430 where: short stacking energy: -9.342 Base-Backbone interact. energy: -1.931 local terms energy: -27.158857 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -6.232 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -7.157 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -39.099345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.099345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.099345 (E_RNA) where: Base-Base interactions energy: -12.275 where: short stacking energy: -10.331 Base-Backbone interact. energy: -0.160 local terms energy: -26.663974 where: bonds (distance) C4'-P energy: -6.468 bonds (distance) P-C4' energy: -6.795 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -39.852692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.852692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.852692 (E_RNA) where: Base-Base interactions energy: -11.851 where: short stacking energy: -10.014 Base-Backbone interact. energy: -0.170 local terms energy: -27.831314 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -4.904 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -56.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.142617 (E_RNA) where: Base-Base interactions energy: -21.431 where: short stacking energy: -17.046 Base-Backbone interact. energy: -0.100 local terms energy: -34.611378 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -53.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.363811 (E_RNA) where: Base-Base interactions energy: -18.077 where: short stacking energy: -11.110 Base-Backbone interact. energy: -0.933 local terms energy: -34.353359 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -54.425421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.425421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.425421 (E_RNA) where: Base-Base interactions energy: -18.229 where: short stacking energy: -16.094 Base-Backbone interact. energy: -0.038 local terms energy: -36.158126 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -4.995 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -48.721049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.721049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.721049 (E_RNA) where: Base-Base interactions energy: -12.977 where: short stacking energy: -12.977 Base-Backbone interact. energy: -0.069 local terms energy: -35.674845 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -5.027 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: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -48.924465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.924465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.924465 (E_RNA) where: Base-Base interactions energy: -10.316 where: short stacking energy: -9.559 Base-Backbone interact. energy: -0.034 local terms energy: -38.574556 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -43.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.013154 (E_RNA) where: Base-Base interactions energy: -10.653 where: short stacking energy: -10.653 Base-Backbone interact. energy: -0.006 local terms energy: -32.354311 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -39.943436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.943436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.943436 (E_RNA) where: Base-Base interactions energy: -6.686 where: short stacking energy: -6.319 Base-Backbone interact. energy: -1.985 local terms energy: -31.271771 where: bonds (distance) C4'-P energy: -8.272 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -6.219 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -44.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.104359 (E_RNA) where: Base-Base interactions energy: -13.507 where: short stacking energy: -10.221 Base-Backbone interact. energy: 0.584 local terms energy: -31.180807 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -6.405 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -47.816138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.816138 (E_RNA) where: Base-Base interactions energy: -13.121 where: short stacking energy: -10.253 Base-Backbone interact. energy: -0.007 local terms energy: -34.688062 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -6.095 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -38.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.389428 (E_RNA) where: Base-Base interactions energy: -2.818 where: short stacking energy: -2.818 Base-Backbone interact. energy: -0.181 local terms energy: -35.390570 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -5.979 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: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -56.834196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.834196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.834196 (E_RNA) where: Base-Base interactions energy: -19.556 where: short stacking energy: -16.517 Base-Backbone interact. energy: -1.077 local terms energy: -36.200318 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -52.396823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.396823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.396823 (E_RNA) where: Base-Base interactions energy: -15.163 where: short stacking energy: -15.163 Base-Backbone interact. energy: -0.108 local terms energy: -37.125888 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -51.306065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.306065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.306065 (E_RNA) where: Base-Base interactions energy: -17.114 where: short stacking energy: -17.114 Base-Backbone interact. energy: -0.113 local terms energy: -34.079429 where: bonds (distance) C4'-P energy: -7.167 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -44.772995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.772995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.772995 (E_RNA) where: Base-Base interactions energy: -10.180 where: short stacking energy: -8.150 Base-Backbone interact. energy: -0.204 local terms energy: -34.389294 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -45.226108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.226108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.226108 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -8.399 Base-Backbone interact. energy: -0.103 local terms energy: -31.712424 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -5.880 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -43.955561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.955561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.955561 (E_RNA) where: Base-Base interactions energy: -12.285 where: short stacking energy: -12.285 Base-Backbone interact. energy: -0.060 local terms energy: -31.610032 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -8.276 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -40.611623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.611623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.611623 (E_RNA) where: Base-Base interactions energy: -8.201 where: short stacking energy: -8.201 Base-Backbone interact. energy: -0.147 local terms energy: -32.263734 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -3.775 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -3.063 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -40.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.763669 (E_RNA) where: Base-Base interactions energy: -7.402 where: short stacking energy: -7.180 Base-Backbone interact. energy: -0.091 local terms energy: -33.271109 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -41.786055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.786055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.786055 (E_RNA) where: Base-Base interactions energy: -10.165 where: short stacking energy: -10.165 Base-Backbone interact. energy: -0.727 local terms energy: -30.893234 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -40.555361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.555361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.555361 (E_RNA) where: Base-Base interactions energy: -8.860 where: short stacking energy: -8.860 Base-Backbone interact. energy: -0.000 local terms energy: -31.695498 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -50.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.434744 (E_RNA) where: Base-Base interactions energy: -12.980 where: short stacking energy: -12.980 Base-Backbone interact. energy: -0.109 local terms energy: -37.345750 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -53.937884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.937884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.937884 (E_RNA) where: Base-Base interactions energy: -21.154 where: short stacking energy: -13.745 Base-Backbone interact. energy: -0.182 local terms energy: -32.601442 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -47.827244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.827244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.827244 (E_RNA) where: Base-Base interactions energy: -10.523 where: short stacking energy: -10.523 Base-Backbone interact. energy: -0.105 local terms energy: -37.198876 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -49.967898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.967898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.967898 (E_RNA) where: Base-Base interactions energy: -14.929 where: short stacking energy: -11.282 Base-Backbone interact. energy: -0.090 local terms energy: -34.948552 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -4.914 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -47.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.374364 (E_RNA) where: Base-Base interactions energy: -11.433 where: short stacking energy: -10.126 Base-Backbone interact. energy: -0.315 local terms energy: -35.626617 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -41.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.565055 (E_RNA) where: Base-Base interactions energy: -12.405 where: short stacking energy: -12.172 Base-Backbone interact. energy: -0.048 local terms energy: -29.112069 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -7.395 flat angles C4'-P-C4' energy: -3.586 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -0.989 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -43.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.047183 (E_RNA) where: Base-Base interactions energy: -10.281 where: short stacking energy: -10.281 Base-Backbone interact. energy: -0.004 local terms energy: -32.762764 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: 0.199 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -46.043379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.043379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.043379 (E_RNA) where: Base-Base interactions energy: -13.886 where: short stacking energy: -13.886 Base-Backbone interact. energy: -0.507 local terms energy: -31.650209 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 3.267 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -34.064143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.064143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.064143 (E_RNA) where: Base-Base interactions energy: -2.264 where: short stacking energy: -2.264 Base-Backbone interact. energy: -0.163 local terms energy: -31.636855 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -37.902024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.902024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.902024 (E_RNA) where: Base-Base interactions energy: -14.334 where: short stacking energy: -12.406 Base-Backbone interact. energy: -0.014 local terms energy: -23.554648 where: bonds (distance) C4'-P energy: -4.443 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -5.790 flat angles P-C4'-P energy: -2.878 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -52.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.069886 (E_RNA) where: Base-Base interactions energy: -16.500 where: short stacking energy: -11.308 Base-Backbone interact. energy: -0.009 local terms energy: -35.561391 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -1.279 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -48.192703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.192703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.192703 (E_RNA) where: Base-Base interactions energy: -15.896 where: short stacking energy: -15.896 Base-Backbone interact. energy: -0.068 local terms energy: -32.228961 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -1.137 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -46.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.644695 (E_RNA) where: Base-Base interactions energy: -12.673 where: short stacking energy: -12.673 Base-Backbone interact. energy: -0.249 local terms energy: -33.722203 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -52.423843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.423843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.423843 (E_RNA) where: Base-Base interactions energy: -17.001 where: short stacking energy: -7.558 Base-Backbone interact. energy: -0.535 local terms energy: -34.887328 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -7.240 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -49.345180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.345180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.345180 (E_RNA) where: Base-Base interactions energy: -14.229 where: short stacking energy: -9.064 Base-Backbone interact. energy: -0.004 local terms energy: -35.112296 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -5.702 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -5.261 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: 438 Temperature: 1.150000 Total energy: -52.967621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.967621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.967621 (E_RNA) where: Base-Base interactions energy: -14.602 where: short stacking energy: -14.700 Base-Backbone interact. energy: -0.000 local terms energy: -38.365480 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -48.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.561940 (E_RNA) where: Base-Base interactions energy: -19.119 where: short stacking energy: -14.412 Base-Backbone interact. energy: -0.094 local terms energy: -29.348733 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -39.677370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.677370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.677370 (E_RNA) where: Base-Base interactions energy: -5.586 where: short stacking energy: -2.675 Base-Backbone interact. energy: -0.192 local terms energy: -33.899651 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -5.374 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -41.710389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.710389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.710389 (E_RNA) where: Base-Base interactions energy: -10.692 where: short stacking energy: -6.725 Base-Backbone interact. energy: -1.092 local terms energy: -29.926849 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -39.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.942783 (E_RNA) where: Base-Base interactions energy: -6.135 where: short stacking energy: -6.135 Base-Backbone interact. energy: -0.085 local terms energy: -33.723107 where: bonds (distance) C4'-P energy: -5.416 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -56.271865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.271865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.271865 (E_RNA) where: Base-Base interactions energy: -16.568 where: short stacking energy: -14.126 Base-Backbone interact. energy: -0.175 local terms energy: -39.528239 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -3.973 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -54.738539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.738539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.738539 (E_RNA) where: Base-Base interactions energy: -13.512 where: short stacking energy: -13.512 Base-Backbone interact. energy: -0.006 local terms energy: -41.220473 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -51.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.973114 (E_RNA) where: Base-Base interactions energy: -13.405 where: short stacking energy: -13.405 Base-Backbone interact. energy: -0.101 local terms energy: -38.467025 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -47.009745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.009745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.009745 (E_RNA) where: Base-Base interactions energy: -15.027 where: short stacking energy: -12.033 Base-Backbone interact. energy: 0.392 local terms energy: -32.375312 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: 3.146 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -42.729872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.729872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.729872 (E_RNA) where: Base-Base interactions energy: -8.193 where: short stacking energy: -8.193 Base-Backbone interact. energy: -0.001 local terms energy: -34.535637 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -2.328 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -42.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.205563 (E_RNA) where: Base-Base interactions energy: -8.267 where: short stacking energy: -8.267 Base-Backbone interact. energy: -0.291 local terms energy: -33.648002 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -41.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.735562 (E_RNA) where: Base-Base interactions energy: -8.109 where: short stacking energy: -6.787 Base-Backbone interact. energy: -0.092 local terms energy: -33.533759 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -42.373026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.373026 (E_RNA) where: Base-Base interactions energy: -11.370 where: short stacking energy: -9.872 Base-Backbone interact. energy: -0.231 local terms energy: -30.771812 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -8.147 flat angles C4'-P-C4' energy: -4.024 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -40.100913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.100913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.100913 (E_RNA) where: Base-Base interactions energy: -10.735 where: short stacking energy: -6.682 Base-Backbone interact. energy: -0.026 local terms energy: -29.340135 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -6.634 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -39.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.931542 (E_RNA) where: Base-Base interactions energy: -8.767 where: short stacking energy: -8.352 Base-Backbone interact. energy: -0.069 local terms energy: -31.095755 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -56.504830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.504830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.504830 (E_RNA) where: Base-Base interactions energy: -14.503 where: short stacking energy: -14.503 Base-Backbone interact. energy: -0.001 local terms energy: -42.001112 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -6.263 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -54.711289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.711289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.711289 (E_RNA) where: Base-Base interactions energy: -18.377 where: short stacking energy: -14.605 Base-Backbone interact. energy: -0.041 local terms energy: -36.294173 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -55.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.612432 (E_RNA) where: Base-Base interactions energy: -16.578 where: short stacking energy: -14.640 Base-Backbone interact. energy: -0.017 local terms energy: -39.018052 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -53.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.864711 (E_RNA) where: Base-Base interactions energy: -17.657 where: short stacking energy: -17.657 Base-Backbone interact. energy: -0.008 local terms energy: -36.199577 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -7.108 flat angles C4'-P-C4' energy: -9.654 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -40.613976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.613976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.613976 (E_RNA) where: Base-Base interactions energy: -8.689 where: short stacking energy: -8.689 Base-Backbone interact. energy: -0.004 local terms energy: -31.921139 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -40.818269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.818269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.818269 (E_RNA) where: Base-Base interactions energy: -11.651 where: short stacking energy: -8.964 Base-Backbone interact. energy: -0.102 local terms energy: -29.065192 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -40.685928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.685928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.685928 (E_RNA) where: Base-Base interactions energy: -12.005 where: short stacking energy: -10.420 Base-Backbone interact. energy: -0.033 local terms energy: -28.647529 where: bonds (distance) C4'-P energy: -4.592 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -45.137179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.137179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.137179 (E_RNA) where: Base-Base interactions energy: -12.036 where: short stacking energy: -12.036 Base-Backbone interact. energy: -0.010 local terms energy: -33.090904 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -3.681 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: 440 Temperature: 1.300000 Total energy: -44.114955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.114955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.114955 (E_RNA) where: Base-Base interactions energy: -13.865 where: short stacking energy: -9.477 Base-Backbone interact. energy: -0.323 local terms energy: -29.926934 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -7.731 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -37.191065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.191065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.191065 (E_RNA) where: Base-Base interactions energy: -9.462 where: short stacking energy: -9.462 Base-Backbone interact. energy: 0.193 local terms energy: -27.922234 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -7.494 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -52.181754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.181754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.181754 (E_RNA) where: Base-Base interactions energy: -16.493 where: short stacking energy: -16.493 Base-Backbone interact. energy: -0.002 local terms energy: -35.686716 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -6.097 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -52.618364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.618364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.618364 (E_RNA) where: Base-Base interactions energy: -14.438 where: short stacking energy: -14.438 Base-Backbone interact. energy: -0.135 local terms energy: -38.045026 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -48.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.201940 (E_RNA) where: Base-Base interactions energy: -12.789 where: short stacking energy: -12.789 Base-Backbone interact. energy: -0.152 local terms energy: -35.260273 where: bonds (distance) C4'-P energy: -6.633 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -50.299309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.299309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.299309 (E_RNA) where: Base-Base interactions energy: -14.023 where: short stacking energy: -14.023 Base-Backbone interact. energy: -0.091 local terms energy: -36.185601 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -43.438932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.438932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.438932 (E_RNA) where: Base-Base interactions energy: -14.315 where: short stacking energy: -14.315 Base-Backbone interact. energy: -0.349 local terms energy: -28.775353 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -6.959 flat angles C4'-P-C4' energy: -5.396 flat angles P-C4'-P energy: -5.621 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -43.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.924866 (E_RNA) where: Base-Base interactions energy: -10.172 where: short stacking energy: -10.172 Base-Backbone interact. energy: -0.023 local terms energy: -33.729507 where: bonds (distance) C4'-P energy: -7.163 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -4.654 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -4.982 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -41.990150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.990150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.990150 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.157 local terms energy: -33.951811 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -5.884 flat angles P-C4'-P energy: -4.623 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -38.704269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.704269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.704269 (E_RNA) where: Base-Base interactions energy: -8.785 where: short stacking energy: -8.640 Base-Backbone interact. energy: -0.056 local terms energy: -29.863816 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -40.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.171086 (E_RNA) where: Base-Base interactions energy: -6.690 where: short stacking energy: -6.690 Base-Backbone interact. energy: -0.007 local terms energy: -33.474672 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -37.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.810928 (E_RNA) where: Base-Base interactions energy: -9.311 where: short stacking energy: -9.311 Base-Backbone interact. energy: -0.047 local terms energy: -28.453476 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -56.323656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.323656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.323656 (E_RNA) where: Base-Base interactions energy: -21.491 where: short stacking energy: -16.934 Base-Backbone interact. energy: -0.981 local terms energy: -33.851587 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -54.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.714266 (E_RNA) where: Base-Base interactions energy: -15.402 where: short stacking energy: -15.252 Base-Backbone interact. energy: -0.037 local terms energy: -39.275266 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -4.872 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -46.588843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.588843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.588843 (E_RNA) where: Base-Base interactions energy: -9.462 where: short stacking energy: -9.462 Base-Backbone interact. energy: -0.161 local terms energy: -36.965056 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -48.963684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.963684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.963684 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -1.365 local terms energy: -38.517349 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -3.110 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -47.052665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.052665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.052665 (E_RNA) where: Base-Base interactions energy: -11.160 where: short stacking energy: -11.160 Base-Backbone interact. energy: -0.001 local terms energy: -35.891531 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -44.968740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.968740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.968740 (E_RNA) where: Base-Base interactions energy: -12.616 where: short stacking energy: -9.919 Base-Backbone interact. energy: -0.157 local terms energy: -32.195242 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -6.569 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -39.679139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.679139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.679139 (E_RNA) where: Base-Base interactions energy: -8.368 where: short stacking energy: -8.368 Base-Backbone interact. energy: 1.700 local terms energy: -33.011159 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -6.878 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -39.482504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.482504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.482504 (E_RNA) where: Base-Base interactions energy: -8.175 where: short stacking energy: -8.175 Base-Backbone interact. energy: -0.406 local terms energy: -30.901795 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -42.430383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.430383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.430383 (E_RNA) where: Base-Base interactions energy: -7.637 where: short stacking energy: -5.494 Base-Backbone interact. energy: -0.149 local terms energy: -34.644408 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -43.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.746177 (E_RNA) where: Base-Base interactions energy: -13.841 where: short stacking energy: -13.841 Base-Backbone interact. energy: -0.041 local terms energy: -29.864430 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -7.224 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -2.832 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -56.100627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.100627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.100627 (E_RNA) where: Base-Base interactions energy: -14.664 where: short stacking energy: -13.341 Base-Backbone interact. energy: -0.182 local terms energy: -41.253850 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -56.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.236140 (E_RNA) where: Base-Base interactions energy: -15.571 where: short stacking energy: -15.571 Base-Backbone interact. energy: -0.005 local terms energy: -40.659737 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -46.666599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.666599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.666599 (E_RNA) where: Base-Base interactions energy: -14.311 where: short stacking energy: -12.609 Base-Backbone interact. energy: -0.032 local terms energy: -32.323464 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -7.712 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -51.540274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.540274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.540274 (E_RNA) where: Base-Base interactions energy: -20.304 where: short stacking energy: -15.880 Base-Backbone interact. energy: -0.176 local terms energy: -31.060382 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -45.917674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.917674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.917674 (E_RNA) where: Base-Base interactions energy: -10.975 where: short stacking energy: -10.975 Base-Backbone interact. energy: -0.035 local terms energy: -34.907537 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -7.795 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -45.519163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.519163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.519163 (E_RNA) where: Base-Base interactions energy: -12.148 where: short stacking energy: -7.950 Base-Backbone interact. energy: -0.733 local terms energy: -32.637848 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -40.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.625662 (E_RNA) where: Base-Base interactions energy: -8.197 where: short stacking energy: -8.197 Base-Backbone interact. energy: -0.066 local terms energy: -32.362814 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -5.636 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -42.369216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.369216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.369216 (E_RNA) where: Base-Base interactions energy: -8.611 where: short stacking energy: -8.611 Base-Backbone interact. energy: -0.073 local terms energy: -33.685358 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -39.164221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.164221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.164221 (E_RNA) where: Base-Base interactions energy: -9.860 where: short stacking energy: -6.744 Base-Backbone interact. energy: -0.075 local terms energy: -29.229653 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -6.216 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -40.380654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.380654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.380654 (E_RNA) where: Base-Base interactions energy: -8.057 where: short stacking energy: -8.057 Base-Backbone interact. energy: -0.420 local terms energy: -31.903439 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -59.185456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.185456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.185456 (E_RNA) where: Base-Base interactions energy: -18.414 where: short stacking energy: -12.682 Base-Backbone interact. energy: -0.135 local terms energy: -40.636757 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -52.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.581742 (E_RNA) where: Base-Base interactions energy: -16.923 where: short stacking energy: -16.923 Base-Backbone interact. energy: -0.009 local terms energy: -35.649533 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -3.443 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -52.749679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.749679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.749679 (E_RNA) where: Base-Base interactions energy: -13.511 where: short stacking energy: -12.825 Base-Backbone interact. energy: -0.189 local terms energy: -39.050070 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -51.812056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.812056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.812056 (E_RNA) where: Base-Base interactions energy: -24.491 where: short stacking energy: -11.509 Base-Backbone interact. energy: -0.389 local terms energy: -26.931672 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -44.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.286111 (E_RNA) where: Base-Base interactions energy: -10.453 where: short stacking energy: -10.453 Base-Backbone interact. energy: -0.124 local terms energy: -33.709440 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -43.376662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.376662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.376662 (E_RNA) where: Base-Base interactions energy: -10.523 where: short stacking energy: -10.523 Base-Backbone interact. energy: -0.146 local terms energy: -32.708279 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -6.005 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -39.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.946552 (E_RNA) where: Base-Base interactions energy: -7.927 where: short stacking energy: -7.183 Base-Backbone interact. energy: -0.176 local terms energy: -31.842911 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -6.288 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -41.773777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.773777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.773777 (E_RNA) where: Base-Base interactions energy: -7.737 where: short stacking energy: -7.737 Base-Backbone interact. energy: -0.051 local terms energy: -33.985874 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -39.843079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.843079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.843079 (E_RNA) where: Base-Base interactions energy: -8.692 where: short stacking energy: -8.692 Base-Backbone interact. energy: -0.126 local terms energy: -31.025336 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -5.057 flat angles P-C4'-P energy: -7.677 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -38.386081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.386081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.386081 (E_RNA) where: Base-Base interactions energy: -4.325 where: short stacking energy: -4.325 Base-Backbone interact. energy: -1.184 local terms energy: -32.876814 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -1.601 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -50.531769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.531769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.531769 (E_RNA) where: Base-Base interactions energy: -14.267 where: short stacking energy: -11.405 Base-Backbone interact. energy: -0.122 local terms energy: -36.142607 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -6.531 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -50.382901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.382901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.382901 (E_RNA) where: Base-Base interactions energy: -19.135 where: short stacking energy: -16.557 Base-Backbone interact. energy: -0.020 local terms energy: -31.228081 where: bonds (distance) C4'-P energy: -6.691 bonds (distance) P-C4' energy: -7.803 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -49.486412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.486412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.486412 (E_RNA) where: Base-Base interactions energy: -14.784 where: short stacking energy: -14.784 Base-Backbone interact. energy: -0.037 local terms energy: -34.665390 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -49.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.310497 (E_RNA) where: Base-Base interactions energy: -11.947 where: short stacking energy: -10.495 Base-Backbone interact. energy: -0.219 local terms energy: -37.144396 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -43.761250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.761250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.761250 (E_RNA) where: Base-Base interactions energy: -10.733 where: short stacking energy: -10.733 Base-Backbone interact. energy: -0.003 local terms energy: -33.024859 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -3.195 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -45.846049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.846049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.846049 (E_RNA) where: Base-Base interactions energy: -9.693 where: short stacking energy: -7.413 Base-Backbone interact. energy: -0.009 local terms energy: -36.144447 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -39.953137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.953137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.953137 (E_RNA) where: Base-Base interactions energy: -10.614 where: short stacking energy: -8.667 Base-Backbone interact. energy: 0.390 local terms energy: -29.729117 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -7.993 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -39.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.194162 (E_RNA) where: Base-Base interactions energy: -6.743 where: short stacking energy: -6.743 Base-Backbone interact. energy: -1.161 local terms energy: -31.289806 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -5.368 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -40.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.885468 (E_RNA) where: Base-Base interactions energy: -6.431 where: short stacking energy: -6.431 Base-Backbone interact. energy: -0.117 local terms energy: -34.337383 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -36.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.057631 (E_RNA) where: Base-Base interactions energy: -10.123 where: short stacking energy: -5.010 Base-Backbone interact. energy: 0.283 local terms energy: -26.217224 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -52.111295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.111295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.111295 (E_RNA) where: Base-Base interactions energy: -15.025 where: short stacking energy: -12.815 Base-Backbone interact. energy: -0.258 local terms energy: -36.827953 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -55.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.044804 (E_RNA) where: Base-Base interactions energy: -17.435 where: short stacking energy: -15.109 Base-Backbone interact. energy: -0.079 local terms energy: -37.531093 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -7.397 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: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -53.784622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.784622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.784622 (E_RNA) where: Base-Base interactions energy: -14.819 where: short stacking energy: -14.819 Base-Backbone interact. energy: -0.041 local terms energy: -38.925006 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -4.741 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -44.352710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.352710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.352710 (E_RNA) where: Base-Base interactions energy: -9.901 where: short stacking energy: -9.100 Base-Backbone interact. energy: -0.135 local terms energy: -34.316864 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -43.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.934522 (E_RNA) where: Base-Base interactions energy: -14.446 where: short stacking energy: -14.446 Base-Backbone interact. energy: -0.022 local terms energy: -29.465852 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -3.603 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -48.281607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.281607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.281607 (E_RNA) where: Base-Base interactions energy: -12.585 where: short stacking energy: -12.585 Base-Backbone interact. energy: -0.074 local terms energy: -35.622272 where: bonds (distance) C4'-P energy: -6.393 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -46.050100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.050100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.050100 (E_RNA) where: Base-Base interactions energy: -10.527 where: short stacking energy: -10.527 Base-Backbone interact. energy: -0.000 local terms energy: -35.523174 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -5.539 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -39.409811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.409811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.409811 (E_RNA) where: Base-Base interactions energy: -8.397 where: short stacking energy: -8.397 Base-Backbone interact. energy: -0.031 local terms energy: -30.982132 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -43.114353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.114353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.114353 (E_RNA) where: Base-Base interactions energy: -9.182 where: short stacking energy: -9.182 Base-Backbone interact. energy: -0.096 local terms energy: -33.836833 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -40.530951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.530951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.530951 (E_RNA) where: Base-Base interactions energy: -8.296 where: short stacking energy: -8.296 Base-Backbone interact. energy: -0.100 local terms energy: -32.134578 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -7.498 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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -53.305640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.305640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.305640 (E_RNA) where: Base-Base interactions energy: -16.973 where: short stacking energy: -16.973 Base-Backbone interact. energy: -0.000 local terms energy: -36.331915 where: bonds (distance) C4'-P energy: -6.972 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -48.174505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.174505 (E_RNA) where: Base-Base interactions energy: -14.958 where: short stacking energy: -14.958 Base-Backbone interact. energy: -0.011 local terms energy: -33.205799 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -47.447665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.447665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.447665 (E_RNA) where: Base-Base interactions energy: -15.712 where: short stacking energy: -15.712 Base-Backbone interact. energy: -0.009 local terms energy: -31.726502 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -7.313 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -47.336526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.336526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.336526 (E_RNA) where: Base-Base interactions energy: -13.911 where: short stacking energy: -13.911 Base-Backbone interact. energy: -0.007 local terms energy: -33.418069 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -49.933398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.933398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.933398 (E_RNA) where: Base-Base interactions energy: -13.721 where: short stacking energy: -13.721 Base-Backbone interact. energy: -0.022 local terms energy: -36.189687 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -46.152591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.152591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.152591 (E_RNA) where: Base-Base interactions energy: -15.714 where: short stacking energy: -8.939 Base-Backbone interact. energy: 1.641 local terms energy: -32.079592 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -5.349 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -43.669713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.669713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.669713 (E_RNA) where: Base-Base interactions energy: -8.852 where: short stacking energy: -8.934 Base-Backbone interact. energy: -0.093 local terms energy: -34.724802 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -45.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.526306 (E_RNA) where: Base-Base interactions energy: -14.381 where: short stacking energy: -14.024 Base-Backbone interact. energy: -0.024 local terms energy: -31.120596 where: bonds (distance) C4'-P energy: -6.546 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -44.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.240894 (E_RNA) where: Base-Base interactions energy: -12.983 where: short stacking energy: -12.985 Base-Backbone interact. energy: -0.787 local terms energy: -30.470637 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -8.956 flat angles C4'-P-C4' energy: -6.152 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -41.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.288308 (E_RNA) where: Base-Base interactions energy: -16.127 where: short stacking energy: -9.805 Base-Backbone interact. energy: -0.124 local terms energy: -25.037044 where: bonds (distance) C4'-P energy: -4.832 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -4.959 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -55.018375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.018375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.018375 (E_RNA) where: Base-Base interactions energy: -17.043 where: short stacking energy: -13.976 Base-Backbone interact. energy: -0.038 local terms energy: -37.937298 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -54.220887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.220887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.220887 (E_RNA) where: Base-Base interactions energy: -17.212 where: short stacking energy: -14.445 Base-Backbone interact. energy: -0.063 local terms energy: -36.945829 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -53.853559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.853559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.853559 (E_RNA) where: Base-Base interactions energy: -14.618 where: short stacking energy: -14.773 Base-Backbone interact. energy: -0.907 local terms energy: -38.327929 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -5.183 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -48.441839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.441839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.441839 (E_RNA) where: Base-Base interactions energy: -14.749 where: short stacking energy: -13.462 Base-Backbone interact. energy: -0.053 local terms energy: -33.639670 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -45.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.177992 (E_RNA) where: Base-Base interactions energy: -15.605 where: short stacking energy: -15.605 Base-Backbone interact. energy: -0.127 local terms energy: -29.446372 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -41.754560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.754560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.754560 (E_RNA) where: Base-Base interactions energy: -11.619 where: short stacking energy: -11.619 Base-Backbone interact. energy: -0.001 local terms energy: -30.135316 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -5.693 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -47.940074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.940074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.940074 (E_RNA) where: Base-Base interactions energy: -11.865 where: short stacking energy: -9.696 Base-Backbone interact. energy: -0.853 local terms energy: -35.222770 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -6.380 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -3.248 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -45.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.661283 (E_RNA) where: Base-Base interactions energy: -11.752 where: short stacking energy: -11.752 Base-Backbone interact. energy: -0.129 local terms energy: -33.780244 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -41.020206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.020206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.020206 (E_RNA) where: Base-Base interactions energy: -14.071 where: short stacking energy: -11.991 Base-Backbone interact. energy: -0.017 local terms energy: -26.931562 where: bonds (distance) C4'-P energy: -4.373 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -6.042 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -41.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.173727 (E_RNA) where: Base-Base interactions energy: -14.219 where: short stacking energy: -8.191 Base-Backbone interact. energy: -0.130 local terms energy: -26.825126 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: 1.654 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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -47.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.639959 (E_RNA) where: Base-Base interactions energy: -10.927 where: short stacking energy: -10.927 Base-Backbone interact. energy: -0.005 local terms energy: -36.707661 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -47.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.477406 (E_RNA) where: Base-Base interactions energy: -11.659 where: short stacking energy: -11.659 Base-Backbone interact. energy: -0.762 local terms energy: -35.056876 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -46.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.925052 (E_RNA) where: Base-Base interactions energy: -11.201 where: short stacking energy: -9.514 Base-Backbone interact. energy: -0.093 local terms energy: -35.631469 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -52.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.308111 (E_RNA) where: Base-Base interactions energy: -13.768 where: short stacking energy: -10.831 Base-Backbone interact. energy: -0.716 local terms energy: -37.824287 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -47.118324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.118324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.118324 (E_RNA) where: Base-Base interactions energy: -12.445 where: short stacking energy: -9.967 Base-Backbone interact. energy: -0.061 local terms energy: -34.613265 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -0.185 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -39.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.202107 (E_RNA) where: Base-Base interactions energy: -8.604 where: short stacking energy: -8.604 Base-Backbone interact. energy: -0.056 local terms energy: -30.542597 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -39.212085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.212085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.212085 (E_RNA) where: Base-Base interactions energy: -8.715 where: short stacking energy: -7.292 Base-Backbone interact. energy: -0.239 local terms energy: -30.258655 where: bonds (distance) C4'-P energy: -6.049 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -42.618411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.618411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.618411 (E_RNA) where: Base-Base interactions energy: -10.660 where: short stacking energy: -8.772 Base-Backbone interact. energy: -0.096 local terms energy: -31.862644 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -39.397730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.397730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.397730 (E_RNA) where: Base-Base interactions energy: -5.515 where: short stacking energy: -5.515 Base-Backbone interact. energy: -0.613 local terms energy: -33.269219 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -8.727 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -39.101420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.101420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.101420 (E_RNA) where: Base-Base interactions energy: -7.569 where: short stacking energy: -7.569 Base-Backbone interact. energy: -0.031 local terms energy: -31.501238 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -52.395011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.395011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.395011 (E_RNA) where: Base-Base interactions energy: -15.306 where: short stacking energy: -15.306 Base-Backbone interact. energy: -0.281 local terms energy: -36.808527 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -52.284902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.284902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.284902 (E_RNA) where: Base-Base interactions energy: -18.202 where: short stacking energy: -15.227 Base-Backbone interact. energy: -0.158 local terms energy: -33.925285 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -8.752 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: 1.193 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -49.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.774814 (E_RNA) where: Base-Base interactions energy: -15.534 where: short stacking energy: -12.034 Base-Backbone interact. energy: -0.032 local terms energy: -34.208654 where: bonds (distance) C4'-P energy: -7.114 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -53.675887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.675887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.675887 (E_RNA) where: Base-Base interactions energy: -18.408 where: short stacking energy: -14.776 Base-Backbone interact. energy: -0.353 local terms energy: -34.914741 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -49.895974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.895974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.895974 (E_RNA) where: Base-Base interactions energy: -17.182 where: short stacking energy: -17.182 Base-Backbone interact. energy: 0.025 local terms energy: -32.738675 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -8.252 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -6.775 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -45.523149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.523149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.523149 (E_RNA) where: Base-Base interactions energy: -10.467 where: short stacking energy: -10.467 Base-Backbone interact. energy: 0.018 local terms energy: -35.074308 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -43.043870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.043870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.043870 (E_RNA) where: Base-Base interactions energy: -9.761 where: short stacking energy: -9.761 Base-Backbone interact. energy: -0.102 local terms energy: -33.180622 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -43.543295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.543295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.543295 (E_RNA) where: Base-Base interactions energy: -13.231 where: short stacking energy: -13.231 Base-Backbone interact. energy: -0.129 local terms energy: -30.183471 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -37.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.684711 (E_RNA) where: Base-Base interactions energy: -3.214 where: short stacking energy: -3.214 Base-Backbone interact. energy: -0.015 local terms energy: -34.455312 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -6.574 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -39.610449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.610449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.610449 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -5.103 Base-Backbone interact. energy: 0.013 local terms energy: -32.553434 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -7.004 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -50.725000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.725000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.725000 (E_RNA) where: Base-Base interactions energy: -14.023 where: short stacking energy: -14.023 Base-Backbone interact. energy: -0.105 local terms energy: -36.597333 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -53.264525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.264525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.264525 (E_RNA) where: Base-Base interactions energy: -13.361 where: short stacking energy: -9.040 Base-Backbone interact. energy: -0.030 local terms energy: -39.873803 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -46.234538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.234538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.234538 (E_RNA) where: Base-Base interactions energy: -13.593 where: short stacking energy: -8.611 Base-Backbone interact. energy: -0.046 local terms energy: -32.595471 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -0.014 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -47.242183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.242183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.242183 (E_RNA) where: Base-Base interactions energy: -16.554 where: short stacking energy: -16.569 Base-Backbone interact. energy: -0.011 local terms energy: -30.677222 where: bonds (distance) C4'-P energy: -3.661 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -48.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.025859 (E_RNA) where: Base-Base interactions energy: -12.296 where: short stacking energy: -11.716 Base-Backbone interact. energy: -0.005 local terms energy: -35.725013 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -6.192 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -39.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.678911 (E_RNA) where: Base-Base interactions energy: -8.522 where: short stacking energy: -8.522 Base-Backbone interact. energy: -0.096 local terms energy: -31.060781 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: 0.754 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -44.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.773147 (E_RNA) where: Base-Base interactions energy: -13.599 where: short stacking energy: -11.748 Base-Backbone interact. energy: -0.097 local terms energy: -31.076904 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -45.953849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.953849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.953849 (E_RNA) where: Base-Base interactions energy: -12.317 where: short stacking energy: -10.105 Base-Backbone interact. energy: -0.109 local terms energy: -33.527650 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -43.861967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.861967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.861967 (E_RNA) where: Base-Base interactions energy: -13.546 where: short stacking energy: -9.409 Base-Backbone interact. energy: -0.066 local terms energy: -30.250262 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -5.368 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -40.230526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.230526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.230526 (E_RNA) where: Base-Base interactions energy: -15.486 where: short stacking energy: -8.957 Base-Backbone interact. energy: -0.081 local terms energy: -24.663727 where: bonds (distance) C4'-P energy: -5.008 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -1.510 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -54.397773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.397773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.397773 (E_RNA) where: Base-Base interactions energy: -15.794 where: short stacking energy: -15.794 Base-Backbone interact. energy: -0.004 local terms energy: -38.599550 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -50.259014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.259014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.259014 (E_RNA) where: Base-Base interactions energy: -11.138 where: short stacking energy: -11.138 Base-Backbone interact. energy: -0.198 local terms energy: -38.923000 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -4.703 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -48.276052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.276052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.276052 (E_RNA) where: Base-Base interactions energy: -11.032 where: short stacking energy: -8.624 Base-Backbone interact. energy: -0.329 local terms energy: -36.915775 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -47.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.357542 (E_RNA) where: Base-Base interactions energy: -12.962 where: short stacking energy: -12.962 Base-Backbone interact. energy: -0.100 local terms energy: -34.295589 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -44.955724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.955724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.955724 (E_RNA) where: Base-Base interactions energy: -11.293 where: short stacking energy: -6.352 Base-Backbone interact. energy: -0.829 local terms energy: -32.834060 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -0.929 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -42.633297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.633297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.633297 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.008 local terms energy: -33.286127 where: bonds (distance) C4'-P energy: -6.127 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -3.250 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -42.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.822428 (E_RNA) where: Base-Base interactions energy: -12.883 where: short stacking energy: -10.635 Base-Backbone interact. energy: -0.034 local terms energy: -29.905086 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -6.042 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -41.226021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.226021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.226021 (E_RNA) where: Base-Base interactions energy: -13.963 where: short stacking energy: -5.443 Base-Backbone interact. energy: -0.171 local terms energy: -27.091852 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -4.509 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -35.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.974288 (E_RNA) where: Base-Base interactions energy: -7.837 where: short stacking energy: -6.786 Base-Backbone interact. energy: -0.035 local terms energy: -28.102382 where: bonds (distance) C4'-P energy: -8.247 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -35.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.311629 (E_RNA) where: Base-Base interactions energy: -2.822 where: short stacking energy: -2.822 Base-Backbone interact. energy: -1.115 local terms energy: -31.375261 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -56.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.047859 (E_RNA) where: Base-Base interactions energy: -16.752 where: short stacking energy: -16.752 Base-Backbone interact. energy: -0.015 local terms energy: -39.280251 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -52.018813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.018813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.018813 (E_RNA) where: Base-Base interactions energy: -20.758 where: short stacking energy: -15.239 Base-Backbone interact. energy: -0.027 local terms energy: -31.234446 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -3.525 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -53.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.768024 (E_RNA) where: Base-Base interactions energy: -16.364 where: short stacking energy: -16.364 Base-Backbone interact. energy: -0.126 local terms energy: -37.277659 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -48.285484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.285484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.285484 (E_RNA) where: Base-Base interactions energy: -10.937 where: short stacking energy: -10.937 Base-Backbone interact. energy: -0.117 local terms energy: -37.231196 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -48.505092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.505092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.505092 (E_RNA) where: Base-Base interactions energy: -17.113 where: short stacking energy: -8.383 Base-Backbone interact. energy: -0.257 local terms energy: -31.134994 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: 0.180 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -41.709872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.709872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.709872 (E_RNA) where: Base-Base interactions energy: -8.658 where: short stacking energy: -8.658 Base-Backbone interact. energy: -0.009 local terms energy: -33.043412 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -39.622532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.622532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.622532 (E_RNA) where: Base-Base interactions energy: -9.411 where: short stacking energy: -7.243 Base-Backbone interact. energy: -0.132 local terms energy: -30.079121 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -42.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.596393 (E_RNA) where: Base-Base interactions energy: -11.462 where: short stacking energy: -11.462 Base-Backbone interact. energy: -0.477 local terms energy: -30.657330 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -46.064030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.064030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.064030 (E_RNA) where: Base-Base interactions energy: -11.038 where: short stacking energy: -10.736 Base-Backbone interact. energy: -0.071 local terms energy: -34.955616 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -7.352 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -35.980005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.980005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.980005 (E_RNA) where: Base-Base interactions energy: -6.244 where: short stacking energy: -6.244 Base-Backbone interact. energy: 0.487 local terms energy: -30.222213 where: bonds (distance) C4'-P energy: -7.483 bonds (distance) P-C4' energy: -7.826 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -6.381 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -53.827180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.827180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.827180 (E_RNA) where: Base-Base interactions energy: -14.445 where: short stacking energy: -13.269 Base-Backbone interact. energy: -0.112 local terms energy: -39.270177 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -55.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.112988 (E_RNA) where: Base-Base interactions energy: -15.627 where: short stacking energy: -11.038 Base-Backbone interact. energy: -0.002 local terms energy: -39.484486 where: bonds (distance) C4'-P energy: -6.121 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -53.143220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.143220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.143220 (E_RNA) where: Base-Base interactions energy: -10.983 where: short stacking energy: -10.983 Base-Backbone interact. energy: -0.011 local terms energy: -42.149166 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -50.022546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.022546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.022546 (E_RNA) where: Base-Base interactions energy: -11.197 where: short stacking energy: -11.197 Base-Backbone interact. energy: -0.000 local terms energy: -38.824750 where: bonds (distance) C4'-P energy: -6.988 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -43.823009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.823009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.823009 (E_RNA) where: Base-Base interactions energy: -8.586 where: short stacking energy: -1.476 Base-Backbone interact. energy: -1.037 local terms energy: -34.199795 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -40.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.903655 (E_RNA) where: Base-Base interactions energy: -10.445 where: short stacking energy: -9.497 Base-Backbone interact. energy: -0.049 local terms energy: -30.409541 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -43.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.363905 (E_RNA) where: Base-Base interactions energy: -12.487 where: short stacking energy: -12.487 Base-Backbone interact. energy: -0.261 local terms energy: -30.615196 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -6.112 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -42.060751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.060751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.060751 (E_RNA) where: Base-Base interactions energy: -11.007 where: short stacking energy: -11.007 Base-Backbone interact. energy: 1.550 local terms energy: -32.603976 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -2.061 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -40.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.294953 (E_RNA) where: Base-Base interactions energy: -9.534 where: short stacking energy: -9.534 Base-Backbone interact. energy: 1.637 local terms energy: -32.397846 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -42.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.022704 (E_RNA) where: Base-Base interactions energy: -10.315 where: short stacking energy: -7.882 Base-Backbone interact. energy: -0.545 local terms energy: -31.163207 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -8.494 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -55.595664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.595664 (E_RNA) where: Base-Base interactions energy: -16.416 where: short stacking energy: -16.416 Base-Backbone interact. energy: -0.042 local terms energy: -39.137320 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -53.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.197052 (E_RNA) where: Base-Base interactions energy: -15.829 where: short stacking energy: -15.829 Base-Backbone interact. energy: -0.000 local terms energy: -37.367628 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -54.134674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.134674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.134674 (E_RNA) where: Base-Base interactions energy: -19.053 where: short stacking energy: -13.201 Base-Backbone interact. energy: -0.084 local terms energy: -34.997042 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -45.841233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.841233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.841233 (E_RNA) where: Base-Base interactions energy: -10.585 where: short stacking energy: -10.585 Base-Backbone interact. energy: -0.174 local terms energy: -35.081522 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -44.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.102088 (E_RNA) where: Base-Base interactions energy: -11.407 where: short stacking energy: -11.407 Base-Backbone interact. energy: -0.001 local terms energy: -32.694408 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -45.448293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.448293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.448293 (E_RNA) where: Base-Base interactions energy: -16.823 where: short stacking energy: -17.023 Base-Backbone interact. energy: -0.042 local terms energy: -28.582761 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: 2.160 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -42.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.869001 (E_RNA) where: Base-Base interactions energy: -9.154 where: short stacking energy: -9.154 Base-Backbone interact. energy: -0.025 local terms energy: -33.690510 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -8.843 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -45.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.901367 (E_RNA) where: Base-Base interactions energy: -9.854 where: short stacking energy: -9.854 Base-Backbone interact. energy: -0.070 local terms energy: -35.976715 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -42.369463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.369463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.369463 (E_RNA) where: Base-Base interactions energy: -10.860 where: short stacking energy: -5.315 Base-Backbone interact. energy: -0.338 local terms energy: -31.171738 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -3.107 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -35.297285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.297285 (E_RNA) where: Base-Base interactions energy: -4.284 where: short stacking energy: -4.365 Base-Backbone interact. energy: -0.198 local terms energy: -30.815231 where: bonds (distance) C4'-P energy: -5.284 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -52.243540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.243540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.243540 (E_RNA) where: Base-Base interactions energy: -19.485 where: short stacking energy: -13.302 Base-Backbone interact. energy: -0.004 local terms energy: -32.754718 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: 0.135 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -50.192146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.192146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.192146 (E_RNA) where: Base-Base interactions energy: -13.726 where: short stacking energy: -11.548 Base-Backbone interact. energy: -1.014 local terms energy: -35.452451 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -47.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.086392 (E_RNA) where: Base-Base interactions energy: -9.655 where: short stacking energy: -9.102 Base-Backbone interact. energy: -0.282 local terms energy: -37.149627 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -44.468147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.468147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.468147 (E_RNA) where: Base-Base interactions energy: -10.675 where: short stacking energy: -8.313 Base-Backbone interact. energy: -0.660 local terms energy: -33.133888 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -51.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.481589 (E_RNA) where: Base-Base interactions energy: -14.974 where: short stacking energy: -14.974 Base-Backbone interact. energy: -0.123 local terms energy: -36.383973 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -6.924 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -42.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.375494 (E_RNA) where: Base-Base interactions energy: -8.553 where: short stacking energy: -7.887 Base-Backbone interact. energy: -1.552 local terms energy: -32.269777 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -43.259415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.259415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.259415 (E_RNA) where: Base-Base interactions energy: -12.688 where: short stacking energy: -12.688 Base-Backbone interact. energy: -0.099 local terms energy: -30.472378 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -3.444 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -42.430677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.430677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.430677 (E_RNA) where: Base-Base interactions energy: -13.159 where: short stacking energy: -10.518 Base-Backbone interact. energy: -0.163 local terms energy: -29.108303 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -1.416 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -41.927875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.927875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.927875 (E_RNA) where: Base-Base interactions energy: -9.031 where: short stacking energy: -9.031 Base-Backbone interact. energy: -0.074 local terms energy: -32.822819 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -38.541747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.541747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.541747 (E_RNA) where: Base-Base interactions energy: -12.388 where: short stacking energy: -12.388 Base-Backbone interact. energy: -0.227 local terms energy: -25.925950 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -5.381 flat angles P-C4'-P energy: -2.023 tors. eta vs tors. theta energy: -0.342 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -51.880317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.880317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.880317 (E_RNA) where: Base-Base interactions energy: -12.713 where: short stacking energy: -12.713 Base-Backbone interact. energy: -0.308 local terms energy: -38.860120 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -7.049 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -60.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.366138 (E_RNA) where: Base-Base interactions energy: -19.731 where: short stacking energy: -16.003 Base-Backbone interact. energy: -0.463 local terms energy: -40.172263 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -5.116 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -51.109153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.109153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.109153 (E_RNA) where: Base-Base interactions energy: -14.950 where: short stacking energy: -14.950 Base-Backbone interact. energy: -0.101 local terms energy: -36.058002 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -4.520 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -51.264755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.264755 (E_RNA) where: Base-Base interactions energy: -14.662 where: short stacking energy: -12.875 Base-Backbone interact. energy: -0.081 local terms energy: -36.521616 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -43.508864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.508864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.508864 (E_RNA) where: Base-Base interactions energy: -6.489 where: short stacking energy: -4.199 Base-Backbone interact. energy: -0.971 local terms energy: -36.048184 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -47.491017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.491017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.491017 (E_RNA) where: Base-Base interactions energy: -12.055 where: short stacking energy: -12.055 Base-Backbone interact. energy: -0.176 local terms energy: -35.259878 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -45.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.096279 (E_RNA) where: Base-Base interactions energy: -11.859 where: short stacking energy: -8.773 Base-Backbone interact. energy: -0.016 local terms energy: -33.221971 where: bonds (distance) C4'-P energy: -6.980 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -42.299159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.299159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.299159 (E_RNA) where: Base-Base interactions energy: -10.647 where: short stacking energy: -10.317 Base-Backbone interact. energy: -1.113 local terms energy: -30.538846 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -36.982534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.982534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.982534 (E_RNA) where: Base-Base interactions energy: -8.432 where: short stacking energy: -7.035 Base-Backbone interact. energy: -0.017 local terms energy: -28.533936 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -6.333 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -6.433 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -38.548539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.548539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.548539 (E_RNA) where: Base-Base interactions energy: -7.876 where: short stacking energy: -7.876 Base-Backbone interact. energy: -0.075 local terms energy: -30.597307 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -55.590503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.590503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.590503 (E_RNA) where: Base-Base interactions energy: -15.825 where: short stacking energy: -13.563 Base-Backbone interact. energy: -0.110 local terms energy: -39.655174 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -4.442 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -57.695315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.695315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.695315 (E_RNA) where: Base-Base interactions energy: -16.398 where: short stacking energy: -13.843 Base-Backbone interact. energy: -0.079 local terms energy: -41.218754 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -4.726 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -49.004405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.004405 (E_RNA) where: Base-Base interactions energy: -14.209 where: short stacking energy: -14.209 Base-Backbone interact. energy: -0.248 local terms energy: -34.547353 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: 0.059 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -44.628242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.628242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.628242 (E_RNA) where: Base-Base interactions energy: -5.865 where: short stacking energy: -5.865 Base-Backbone interact. energy: -0.022 local terms energy: -38.740478 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -45.183643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.183643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.183643 (E_RNA) where: Base-Base interactions energy: -12.277 where: short stacking energy: -10.188 Base-Backbone interact. energy: -0.049 local terms energy: -32.857539 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -47.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.387138 (E_RNA) where: Base-Base interactions energy: -12.228 where: short stacking energy: -9.832 Base-Backbone interact. energy: 0.722 local terms energy: -35.881131 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -7.439 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -39.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.745742 (E_RNA) where: Base-Base interactions energy: -13.721 where: short stacking energy: -11.488 Base-Backbone interact. energy: -0.171 local terms energy: -25.853971 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -5.840 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -39.084715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.084715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.084715 (E_RNA) where: Base-Base interactions energy: -7.450 where: short stacking energy: -7.450 Base-Backbone interact. energy: -0.006 local terms energy: -31.628045 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -8.166 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -3.677 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -38.955691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.955691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.955691 (E_RNA) where: Base-Base interactions energy: -11.758 where: short stacking energy: -9.395 Base-Backbone interact. energy: -0.208 local terms energy: -26.990037 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -4.266 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -40.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.162109 (E_RNA) where: Base-Base interactions energy: -10.092 where: short stacking energy: -5.568 Base-Backbone interact. energy: -0.208 local terms energy: -29.862360 where: bonds (distance) C4'-P energy: -2.212 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -5.452 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: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -56.342024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.342024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.342024 (E_RNA) where: Base-Base interactions energy: -15.131 where: short stacking energy: -15.131 Base-Backbone interact. energy: -0.484 local terms energy: -40.727008 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -52.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.853705 (E_RNA) where: Base-Base interactions energy: -22.260 where: short stacking energy: -11.947 Base-Backbone interact. energy: -0.322 local terms energy: -30.272094 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: 3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -45.287628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.287628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.287628 (E_RNA) where: Base-Base interactions energy: -12.770 where: short stacking energy: -8.110 Base-Backbone interact. energy: -0.219 local terms energy: -32.298793 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -5.012 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -47.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.176954 (E_RNA) where: Base-Base interactions energy: -15.444 where: short stacking energy: -9.238 Base-Backbone interact. energy: -0.277 local terms energy: -31.456217 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -43.552730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.552730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.552730 (E_RNA) where: Base-Base interactions energy: -11.473 where: short stacking energy: -6.969 Base-Backbone interact. energy: -0.161 local terms energy: -31.918177 where: bonds (distance) C4'-P energy: -5.304 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -41.089941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.089941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.089941 (E_RNA) where: Base-Base interactions energy: -14.920 where: short stacking energy: -14.674 Base-Backbone interact. energy: -0.007 local terms energy: -26.162704 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -1.620 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -41.626287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.626287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.626287 (E_RNA) where: Base-Base interactions energy: -7.544 where: short stacking energy: -7.544 Base-Backbone interact. energy: -0.043 local terms energy: -34.039162 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -43.673819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.673819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.673819 (E_RNA) where: Base-Base interactions energy: -8.151 where: short stacking energy: -4.051 Base-Backbone interact. energy: -0.007 local terms energy: -35.515838 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -39.954273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.954273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.954273 (E_RNA) where: Base-Base interactions energy: -9.427 where: short stacking energy: -7.190 Base-Backbone interact. energy: -0.390 local terms energy: -30.137447 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -40.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.766217 (E_RNA) where: Base-Base interactions energy: -10.878 where: short stacking energy: -10.878 Base-Backbone interact. energy: -0.023 local terms energy: -29.865852 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -4.214 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -51.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.492453 (E_RNA) where: Base-Base interactions energy: -13.262 where: short stacking energy: -11.841 Base-Backbone interact. energy: -0.001 local terms energy: -38.229511 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -59.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.125073 (E_RNA) where: Base-Base interactions energy: -24.423 where: short stacking energy: -14.653 Base-Backbone interact. energy: -1.049 local terms energy: -33.652505 where: bonds (distance) C4'-P energy: -5.404 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -9.266 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -53.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.006385 (E_RNA) where: Base-Base interactions energy: -16.580 where: short stacking energy: -14.651 Base-Backbone interact. energy: -0.016 local terms energy: -36.410865 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -8.086 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -45.577934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.577934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.577934 (E_RNA) where: Base-Base interactions energy: -13.731 where: short stacking energy: -12.882 Base-Backbone interact. energy: -1.022 local terms energy: -30.824479 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -42.750569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.750569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.750569 (E_RNA) where: Base-Base interactions energy: -8.785 where: short stacking energy: -7.545 Base-Backbone interact. energy: -0.043 local terms energy: -33.923127 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -43.761232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.761232 (E_RNA) where: Base-Base interactions energy: -12.271 where: short stacking energy: -8.223 Base-Backbone interact. energy: -0.645 local terms energy: -30.845459 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -48.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.034781 (E_RNA) where: Base-Base interactions energy: -15.862 where: short stacking energy: -12.305 Base-Backbone interact. energy: -0.093 local terms energy: -32.079799 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -4.708 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -37.296100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.296100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.296100 (E_RNA) where: Base-Base interactions energy: -2.205 where: short stacking energy: -2.905 Base-Backbone interact. energy: -0.036 local terms energy: -35.055093 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -37.557145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.557145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.557145 (E_RNA) where: Base-Base interactions energy: -7.097 where: short stacking energy: -7.097 Base-Backbone interact. energy: -0.116 local terms energy: -30.343686 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: 1.198 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -40.567267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.567267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.567267 (E_RNA) where: Base-Base interactions energy: -11.991 where: short stacking energy: -11.991 Base-Backbone interact. energy: -0.020 local terms energy: -28.556927 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -6.072 flat angles C4'-P-C4' energy: -4.030 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -53.027677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.027677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.027677 (E_RNA) where: Base-Base interactions energy: -16.219 where: short stacking energy: -16.337 Base-Backbone interact. energy: -0.006 local terms energy: -36.802534 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -56.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.822202 (E_RNA) where: Base-Base interactions energy: -15.252 where: short stacking energy: -15.252 Base-Backbone interact. energy: -0.096 local terms energy: -41.475030 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -8.736 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -45.963471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.963471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.963471 (E_RNA) where: Base-Base interactions energy: -13.819 where: short stacking energy: -7.688 Base-Backbone interact. energy: -0.641 local terms energy: -31.503610 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -46.778971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.778971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.778971 (E_RNA) where: Base-Base interactions energy: -10.079 where: short stacking energy: -10.079 Base-Backbone interact. energy: 0.013 local terms energy: -36.712773 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: 0.924 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: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -47.167699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.167699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.167699 (E_RNA) where: Base-Base interactions energy: -9.512 where: short stacking energy: -8.828 Base-Backbone interact. energy: -0.066 local terms energy: -37.589745 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -43.409797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.409797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.409797 (E_RNA) where: Base-Base interactions energy: -12.536 where: short stacking energy: -5.767 Base-Backbone interact. energy: -0.086 local terms energy: -30.787195 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -6.061 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -45.697841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.697841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.697841 (E_RNA) where: Base-Base interactions energy: -11.906 where: short stacking energy: -11.906 Base-Backbone interact. energy: -0.090 local terms energy: -33.702739 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -41.331639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.331639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.331639 (E_RNA) where: Base-Base interactions energy: -12.494 where: short stacking energy: -10.389 Base-Backbone interact. energy: -0.184 local terms energy: -28.654035 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -6.314 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -4.864 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -42.555656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.555656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.555656 (E_RNA) where: Base-Base interactions energy: -6.786 where: short stacking energy: -7.546 Base-Backbone interact. energy: -0.001 local terms energy: -35.768954 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -4.286 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -46.487310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.487310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.487310 (E_RNA) where: Base-Base interactions energy: -9.588 where: short stacking energy: -8.792 Base-Backbone interact. energy: -0.725 local terms energy: -36.174119 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -57.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.588505 (E_RNA) where: Base-Base interactions energy: -16.826 where: short stacking energy: -12.805 Base-Backbone interact. energy: -0.072 local terms energy: -40.690060 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -54.747071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.747071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.747071 (E_RNA) where: Base-Base interactions energy: -19.060 where: short stacking energy: -13.837 Base-Backbone interact. energy: -0.160 local terms energy: -35.526658 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -54.385438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.385438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.385438 (E_RNA) where: Base-Base interactions energy: -12.884 where: short stacking energy: -12.884 Base-Backbone interact. energy: -0.056 local terms energy: -41.445349 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -47.833879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.833879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.833879 (E_RNA) where: Base-Base interactions energy: -20.607 where: short stacking energy: -12.062 Base-Backbone interact. energy: -0.157 local terms energy: -27.069527 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -43.991926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.991926 (E_RNA) where: Base-Base interactions energy: -13.549 where: short stacking energy: -5.986 Base-Backbone interact. energy: -0.357 local terms energy: -30.085716 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -46.197677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.197677 (E_RNA) where: Base-Base interactions energy: -10.763 where: short stacking energy: -10.763 Base-Backbone interact. energy: -0.176 local terms energy: -35.258531 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -41.642234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.642234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.642234 (E_RNA) where: Base-Base interactions energy: -10.526 where: short stacking energy: -10.826 Base-Backbone interact. energy: -0.221 local terms energy: -30.895142 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -2.389 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -44.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.863630 (E_RNA) where: Base-Base interactions energy: -13.963 where: short stacking energy: -8.075 Base-Backbone interact. energy: -0.074 local terms energy: -30.826745 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -5.153 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -46.890998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.890998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.890998 (E_RNA) where: Base-Base interactions energy: -9.928 where: short stacking energy: -9.928 Base-Backbone interact. energy: -0.047 local terms energy: -36.915754 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -8.039 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -37.733585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.733585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.733585 (E_RNA) where: Base-Base interactions energy: -5.909 where: short stacking energy: -6.931 Base-Backbone interact. energy: -0.045 local terms energy: -31.779797 where: bonds (distance) C4'-P energy: -6.945 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -58.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.865745 (E_RNA) where: Base-Base interactions energy: -17.065 where: short stacking energy: -14.375 Base-Backbone interact. energy: -0.006 local terms energy: -41.794780 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -5.816 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -49.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.295025 (E_RNA) where: Base-Base interactions energy: -12.573 where: short stacking energy: -12.573 Base-Backbone interact. energy: -0.985 local terms energy: -35.737704 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -5.007 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -49.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.499598 (E_RNA) where: Base-Base interactions energy: -12.769 where: short stacking energy: -12.769 Base-Backbone interact. energy: -0.704 local terms energy: -36.027041 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -7.401 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -45.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.808507 (E_RNA) where: Base-Base interactions energy: -6.645 where: short stacking energy: -6.645 Base-Backbone interact. energy: -0.082 local terms energy: -39.081222 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -46.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.960471 (E_RNA) where: Base-Base interactions energy: -15.977 where: short stacking energy: -13.481 Base-Backbone interact. energy: 0.024 local terms energy: -31.007372 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -43.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.239175 (E_RNA) where: Base-Base interactions energy: -7.814 where: short stacking energy: -6.650 Base-Backbone interact. energy: -0.092 local terms energy: -35.333710 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -39.265313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.265313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.265313 (E_RNA) where: Base-Base interactions energy: -5.267 where: short stacking energy: -5.267 Base-Backbone interact. energy: -0.698 local terms energy: -33.300468 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -43.464715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.464715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.464715 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.556 local terms energy: -30.595296 where: bonds (distance) C4'-P energy: -7.631 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -41.705122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.705122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.705122 (E_RNA) where: Base-Base interactions energy: -8.183 where: short stacking energy: -8.183 Base-Backbone interact. energy: -0.094 local terms energy: -33.428422 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -36.088516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.088516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.088516 (E_RNA) where: Base-Base interactions energy: -3.097 where: short stacking energy: -0.711 Base-Backbone interact. energy: -0.090 local terms energy: -32.901835 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -59.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.356213 (E_RNA) where: Base-Base interactions energy: -15.212 where: short stacking energy: -15.212 Base-Backbone interact. energy: -0.000 local terms energy: -44.144079 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -51.170518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.170518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.170518 (E_RNA) where: Base-Base interactions energy: -12.896 where: short stacking energy: -12.896 Base-Backbone interact. energy: -0.166 local terms energy: -38.108528 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -53.591036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.591036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.591036 (E_RNA) where: Base-Base interactions energy: -14.260 where: short stacking energy: -12.706 Base-Backbone interact. energy: -0.041 local terms energy: -39.289778 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -49.417355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.417355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.417355 (E_RNA) where: Base-Base interactions energy: -16.286 where: short stacking energy: -13.238 Base-Backbone interact. energy: -0.014 local terms energy: -33.116875 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -1.007 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: 464 Temperature: 1.100000 Total energy: -48.642972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.642972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.642972 (E_RNA) where: Base-Base interactions energy: -11.378 where: short stacking energy: -12.705 Base-Backbone interact. energy: -0.087 local terms energy: -37.177832 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -43.618460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.618460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.618460 (E_RNA) where: Base-Base interactions energy: -9.371 where: short stacking energy: -9.371 Base-Backbone interact. energy: -0.121 local terms energy: -34.127007 where: bonds (distance) C4'-P energy: -7.983 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -6.813 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -42.837357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.837357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.837357 (E_RNA) where: Base-Base interactions energy: -10.016 where: short stacking energy: -10.016 Base-Backbone interact. energy: -0.021 local terms energy: -32.800239 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -43.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.138562 (E_RNA) where: Base-Base interactions energy: -12.795 where: short stacking energy: -9.629 Base-Backbone interact. energy: 3.279 local terms energy: -33.622289 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -6.712 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -40.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.850695 (E_RNA) where: Base-Base interactions energy: -6.100 where: short stacking energy: -6.100 Base-Backbone interact. energy: -0.077 local terms energy: -34.673194 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -36.992461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.992461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.992461 (E_RNA) where: Base-Base interactions energy: -4.485 where: short stacking energy: -4.485 Base-Backbone interact. energy: -0.152 local terms energy: -32.354937 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -7.837 flat angles C4'-P-C4' energy: -6.179 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -3.026 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -49.239342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.239342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.239342 (E_RNA) where: Base-Base interactions energy: -12.966 where: short stacking energy: -11.161 Base-Backbone interact. energy: -0.305 local terms energy: -35.968647 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -53.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.134699 (E_RNA) where: Base-Base interactions energy: -15.560 where: short stacking energy: -13.672 Base-Backbone interact. energy: 0.049 local terms energy: -37.623226 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -52.446242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.446242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.446242 (E_RNA) where: Base-Base interactions energy: -15.494 where: short stacking energy: -15.494 Base-Backbone interact. energy: 0.692 local terms energy: -37.644746 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -4.034 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: 465 Temperature: 1.050000 Total energy: -48.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.517489 (E_RNA) where: Base-Base interactions energy: -11.348 where: short stacking energy: -11.348 Base-Backbone interact. energy: -0.064 local terms energy: -37.104897 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -7.954 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -50.311158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.311158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.311158 (E_RNA) where: Base-Base interactions energy: -10.963 where: short stacking energy: -10.963 Base-Backbone interact. energy: -0.097 local terms energy: -39.250881 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -47.163793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.163793 (E_RNA) where: Base-Base interactions energy: -10.401 where: short stacking energy: -10.401 Base-Backbone interact. energy: -0.002 local terms energy: -36.760861 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -2.265 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -40.714195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.714195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.714195 (E_RNA) where: Base-Base interactions energy: -6.446 where: short stacking energy: -4.460 Base-Backbone interact. energy: -0.106 local terms energy: -34.161643 where: bonds (distance) C4'-P energy: -5.881 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -42.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.215324 (E_RNA) where: Base-Base interactions energy: -9.376 where: short stacking energy: -9.220 Base-Backbone interact. energy: 0.302 local terms energy: -33.141518 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.301 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.103 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -38.699767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.699767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.699767 (E_RNA) where: Base-Base interactions energy: -10.655 where: short stacking energy: -10.655 Base-Backbone interact. energy: 1.162 local terms energy: -29.206761 where: bonds (distance) C4'-P energy: -7.015 bonds (distance) P-C4' energy: -8.709 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -1.437 tors. eta vs tors. theta energy: -2.793 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -37.850242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.850242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.850242 (E_RNA) where: Base-Base interactions energy: -8.264 where: short stacking energy: -7.366 Base-Backbone interact. energy: -0.334 local terms energy: -29.251379 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -60.049779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.049779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.049779 (E_RNA) where: Base-Base interactions energy: -23.372 where: short stacking energy: -14.204 Base-Backbone interact. energy: -1.632 local terms energy: -35.045725 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -44.589473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.589473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.589473 (E_RNA) where: Base-Base interactions energy: -10.084 where: short stacking energy: -7.807 Base-Backbone interact. energy: -0.041 local terms energy: -34.465203 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -51.487048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.487048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.487048 (E_RNA) where: Base-Base interactions energy: -14.718 where: short stacking energy: -14.413 Base-Backbone interact. energy: -0.885 local terms energy: -35.883805 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -48.603629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.603629 (E_RNA) where: Base-Base interactions energy: -13.197 where: short stacking energy: -13.216 Base-Backbone interact. energy: -0.002 local terms energy: -35.403931 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -0.570 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -45.788265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.788265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.788265 (E_RNA) where: Base-Base interactions energy: -10.640 where: short stacking energy: -10.640 Base-Backbone interact. energy: -0.030 local terms energy: -35.118390 where: bonds (distance) C4'-P energy: -7.403 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -46.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.995268 (E_RNA) where: Base-Base interactions energy: -10.972 where: short stacking energy: -8.680 Base-Backbone interact. energy: -0.152 local terms energy: -35.871423 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -6.865 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -41.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.959465 (E_RNA) where: Base-Base interactions energy: -6.224 where: short stacking energy: -6.224 Base-Backbone interact. energy: -0.036 local terms energy: -35.699592 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -42.434212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.434212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.434212 (E_RNA) where: Base-Base interactions energy: -7.634 where: short stacking energy: -7.634 Base-Backbone interact. energy: -0.056 local terms energy: -34.744157 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -39.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.625586 (E_RNA) where: Base-Base interactions energy: -8.169 where: short stacking energy: -8.169 Base-Backbone interact. energy: -0.031 local terms energy: -31.425607 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -42.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.330142 (E_RNA) where: Base-Base interactions energy: -7.030 where: short stacking energy: -7.030 Base-Backbone interact. energy: -0.014 local terms energy: -35.285699 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -6.549 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -51.712698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.712698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.712698 (E_RNA) where: Base-Base interactions energy: -19.428 where: short stacking energy: -10.483 Base-Backbone interact. energy: -0.252 local terms energy: -32.032890 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -50.475851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.475851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.475851 (E_RNA) where: Base-Base interactions energy: -13.593 where: short stacking energy: -13.593 Base-Backbone interact. energy: -0.102 local terms energy: -36.780627 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -49.784211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.784211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.784211 (E_RNA) where: Base-Base interactions energy: -17.057 where: short stacking energy: -14.231 Base-Backbone interact. energy: -1.060 local terms energy: -31.666884 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -4.614 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -49.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.624517 (E_RNA) where: Base-Base interactions energy: -11.357 where: short stacking energy: -11.357 Base-Backbone interact. energy: -0.000 local terms energy: -38.266864 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -45.000527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.000527 (E_RNA) where: Base-Base interactions energy: -9.821 where: short stacking energy: -4.572 Base-Backbone interact. energy: -0.769 local terms energy: -34.410436 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -42.764012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.764012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.764012 (E_RNA) where: Base-Base interactions energy: -8.842 where: short stacking energy: -4.383 Base-Backbone interact. energy: -1.193 local terms energy: -32.729286 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: 3.829 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -43.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.050882 (E_RNA) where: Base-Base interactions energy: -15.135 where: short stacking energy: -10.648 Base-Backbone interact. energy: 1.326 local terms energy: -29.241765 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -40.954578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.954578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.954578 (E_RNA) where: Base-Base interactions energy: -7.798 where: short stacking energy: -5.881 Base-Backbone interact. energy: -0.090 local terms energy: -33.067364 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -43.441326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.441326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.441326 (E_RNA) where: Base-Base interactions energy: -12.984 where: short stacking energy: -12.649 Base-Backbone interact. energy: -0.077 local terms energy: -30.380387 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -40.631131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.631131 (E_RNA) where: Base-Base interactions energy: -5.971 where: short stacking energy: -5.971 Base-Backbone interact. energy: -0.060 local terms energy: -34.599970 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -55.012060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.012060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.012060 (E_RNA) where: Base-Base interactions energy: -18.038 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.154 local terms energy: -36.820407 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -6.758 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -50.147873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.147873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.147873 (E_RNA) where: Base-Base interactions energy: -14.478 where: short stacking energy: -11.580 Base-Backbone interact. energy: -0.573 local terms energy: -35.096747 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -55.288237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.288237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.288237 (E_RNA) where: Base-Base interactions energy: -21.051 where: short stacking energy: -15.351 Base-Backbone interact. energy: -0.112 local terms energy: -34.125099 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -47.323008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.323008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.323008 (E_RNA) where: Base-Base interactions energy: -11.713 where: short stacking energy: -11.072 Base-Backbone interact. energy: -0.519 local terms energy: -35.090588 where: bonds (distance) C4'-P energy: -7.627 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -41.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.627241 (E_RNA) where: Base-Base interactions energy: -9.208 where: short stacking energy: -6.147 Base-Backbone interact. energy: -0.100 local terms energy: -32.318856 where: bonds (distance) C4'-P energy: -8.332 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -50.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.081814 (E_RNA) where: Base-Base interactions energy: -17.048 where: short stacking energy: -15.825 Base-Backbone interact. energy: -0.067 local terms energy: -32.966945 where: bonds (distance) C4'-P energy: -5.984 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -40.007423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.007423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.007423 (E_RNA) where: Base-Base interactions energy: -9.854 where: short stacking energy: -8.363 Base-Backbone interact. energy: -0.071 local terms energy: -30.083034 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: 1.192 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: 468 Temperature: 1.250000 Total energy: -38.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.923749 (E_RNA) where: Base-Base interactions energy: -6.810 where: short stacking energy: -6.810 Base-Backbone interact. energy: -0.001 local terms energy: -32.113179 where: bonds (distance) C4'-P energy: -7.610 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -6.176 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -37.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.121007 (E_RNA) where: Base-Base interactions energy: -5.296 where: short stacking energy: -5.296 Base-Backbone interact. energy: -0.105 local terms energy: -31.720354 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -2.936 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: 468 Temperature: 1.350000 Total energy: -40.145687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.145687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.145687 (E_RNA) where: Base-Base interactions energy: -7.879 where: short stacking energy: -7.979 Base-Backbone interact. energy: 0.062 local terms energy: -32.329294 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -2.468 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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -59.163921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.163921 (E_RNA) where: Base-Base interactions energy: -27.365 where: short stacking energy: -10.104 Base-Backbone interact. energy: -0.081 local terms energy: -31.717606 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -52.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.043530 (E_RNA) where: Base-Base interactions energy: -15.057 where: short stacking energy: -15.136 Base-Backbone interact. energy: -0.002 local terms energy: -36.984648 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -47.527040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.527040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.527040 (E_RNA) where: Base-Base interactions energy: -11.033 where: short stacking energy: -11.033 Base-Backbone interact. energy: -0.113 local terms energy: -36.381289 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -9.787 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -51.846906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.846906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.846906 (E_RNA) where: Base-Base interactions energy: -20.299 where: short stacking energy: -15.925 Base-Backbone interact. energy: 0.084 local terms energy: -31.631240 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -46.687423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.687423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.687423 (E_RNA) where: Base-Base interactions energy: -12.639 where: short stacking energy: -8.629 Base-Backbone interact. energy: -1.546 local terms energy: -32.502172 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -48.875260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.875260 (E_RNA) where: Base-Base interactions energy: -11.401 where: short stacking energy: -11.194 Base-Backbone interact. energy: 1.458 local terms energy: -38.931788 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -45.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.616579 (E_RNA) where: Base-Base interactions energy: -12.462 where: short stacking energy: -9.312 Base-Backbone interact. energy: -0.482 local terms energy: -32.672831 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: 0.609 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -42.582997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.582997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.582997 (E_RNA) where: Base-Base interactions energy: -6.987 where: short stacking energy: -6.987 Base-Backbone interact. energy: -0.000 local terms energy: -35.596223 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -42.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.220058 (E_RNA) where: Base-Base interactions energy: -9.508 where: short stacking energy: -8.751 Base-Backbone interact. energy: -0.098 local terms energy: -32.614392 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -38.447833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.447833 (E_RNA) where: Base-Base interactions energy: -5.810 where: short stacking energy: -5.810 Base-Backbone interact. energy: -0.016 local terms energy: -32.621582 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -7.993 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -62.005918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.005918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.005918 (E_RNA) where: Base-Base interactions energy: -21.513 where: short stacking energy: -11.143 Base-Backbone interact. energy: -0.126 local terms energy: -40.366427 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -3.146 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -50.071187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.071187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.071187 (E_RNA) where: Base-Base interactions energy: -17.810 where: short stacking energy: -14.427 Base-Backbone interact. energy: -0.231 local terms energy: -32.030318 where: bonds (distance) C4'-P energy: -7.379 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -50.506389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.506389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.506389 (E_RNA) where: Base-Base interactions energy: -11.288 where: short stacking energy: -11.288 Base-Backbone interact. energy: -0.125 local terms energy: -39.093781 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -47.205614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.205614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.205614 (E_RNA) where: Base-Base interactions energy: -13.913 where: short stacking energy: -13.913 Base-Backbone interact. energy: -0.385 local terms energy: -32.907632 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -46.015474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.015474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.015474 (E_RNA) where: Base-Base interactions energy: -19.974 where: short stacking energy: -11.460 Base-Backbone interact. energy: 1.248 local terms energy: -27.289039 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -7.377 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -5.192 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -45.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.627018 (E_RNA) where: Base-Base interactions energy: -13.797 where: short stacking energy: -10.855 Base-Backbone interact. energy: -0.098 local terms energy: -31.732481 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -42.837708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.837708 (E_RNA) where: Base-Base interactions energy: -10.609 where: short stacking energy: -9.009 Base-Backbone interact. energy: 1.638 local terms energy: -33.866571 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -42.826579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.826579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.826579 (E_RNA) where: Base-Base interactions energy: -10.321 where: short stacking energy: -8.271 Base-Backbone interact. energy: -0.136 local terms energy: -32.369381 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -41.353071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.353071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.353071 (E_RNA) where: Base-Base interactions energy: -11.496 where: short stacking energy: -6.974 Base-Backbone interact. energy: -0.297 local terms energy: -29.559812 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -38.979375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.979375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.979375 (E_RNA) where: Base-Base interactions energy: -7.831 where: short stacking energy: -7.831 Base-Backbone interact. energy: -0.007 local terms energy: -31.142097 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -48.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.748740 (E_RNA) where: Base-Base interactions energy: -15.446 where: short stacking energy: -13.833 Base-Backbone interact. energy: -0.097 local terms energy: -33.205557 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -49.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.405432 (E_RNA) where: Base-Base interactions energy: -13.332 where: short stacking energy: -5.740 Base-Backbone interact. energy: -0.090 local terms energy: -35.982969 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -2.795 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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -52.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.924502 (E_RNA) where: Base-Base interactions energy: -15.217 where: short stacking energy: -12.803 Base-Backbone interact. energy: -0.836 local terms energy: -36.871711 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -48.180893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.180893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.180893 (E_RNA) where: Base-Base interactions energy: -11.614 where: short stacking energy: -11.614 Base-Backbone interact. energy: -0.028 local terms energy: -36.539090 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -48.000121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.000121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.000121 (E_RNA) where: Base-Base interactions energy: -14.123 where: short stacking energy: -11.982 Base-Backbone interact. energy: -0.683 local terms energy: -33.193471 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -41.243528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.243528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.243528 (E_RNA) where: Base-Base interactions energy: -10.080 where: short stacking energy: -6.877 Base-Backbone interact. energy: -0.047 local terms energy: -31.116008 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: 2.331 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -44.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.912660 (E_RNA) where: Base-Base interactions energy: -9.639 where: short stacking energy: -9.639 Base-Backbone interact. energy: -0.029 local terms energy: -35.245444 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -3.007 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -38.935487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.935487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.935487 (E_RNA) where: Base-Base interactions energy: -5.213 where: short stacking energy: -4.988 Base-Backbone interact. energy: 1.473 local terms energy: -35.195767 where: bonds (distance) C4'-P energy: -7.788 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -46.540022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.540022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.540022 (E_RNA) where: Base-Base interactions energy: -14.128 where: short stacking energy: -11.362 Base-Backbone interact. energy: -0.052 local terms energy: -32.360536 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -42.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.031072 (E_RNA) where: Base-Base interactions energy: -8.909 where: short stacking energy: -8.909 Base-Backbone interact. energy: -0.117 local terms energy: -33.004963 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -50.699131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.699131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.699131 (E_RNA) where: Base-Base interactions energy: -10.888 where: short stacking energy: -10.888 Base-Backbone interact. energy: -0.001 local terms energy: -39.810170 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -1.997 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -54.677036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.677036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.677036 (E_RNA) where: Base-Base interactions energy: -23.099 where: short stacking energy: -9.934 Base-Backbone interact. energy: -0.130 local terms energy: -31.447776 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -48.060075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.060075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.060075 (E_RNA) where: Base-Base interactions energy: -17.539 where: short stacking energy: -9.974 Base-Backbone interact. energy: 0.018 local terms energy: -30.538914 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -50.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.880023 (E_RNA) where: Base-Base interactions energy: -17.276 where: short stacking energy: -11.807 Base-Backbone interact. energy: -0.115 local terms energy: -33.489772 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -48.694690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.694690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.694690 (E_RNA) where: Base-Base interactions energy: -11.912 where: short stacking energy: -11.912 Base-Backbone interact. energy: -0.138 local terms energy: -36.644391 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -7.010 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -48.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.383475 (E_RNA) where: Base-Base interactions energy: -12.635 where: short stacking energy: -11.705 Base-Backbone interact. energy: -0.073 local terms energy: -35.675521 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: 0.866 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -47.491328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.491328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.491328 (E_RNA) where: Base-Base interactions energy: -14.070 where: short stacking energy: -11.211 Base-Backbone interact. energy: -0.133 local terms energy: -33.288098 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -39.778901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.778901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.778901 (E_RNA) where: Base-Base interactions energy: -8.290 where: short stacking energy: -8.290 Base-Backbone interact. energy: -0.194 local terms energy: -31.295263 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -37.920027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.920027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.920027 (E_RNA) where: Base-Base interactions energy: -7.099 where: short stacking energy: -6.283 Base-Backbone interact. energy: -0.039 local terms energy: -30.781766 where: bonds (distance) C4'-P energy: -6.182 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -37.962661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.962661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.962661 (E_RNA) where: Base-Base interactions energy: -6.162 where: short stacking energy: -6.162 Base-Backbone interact. energy: -0.088 local terms energy: -31.712718 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -51.876138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.876138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.876138 (E_RNA) where: Base-Base interactions energy: -16.803 where: short stacking energy: -12.193 Base-Backbone interact. energy: -0.161 local terms energy: -34.911958 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -47.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.470414 (E_RNA) where: Base-Base interactions energy: -13.746 where: short stacking energy: -9.928 Base-Backbone interact. energy: 0.010 local terms energy: -33.733673 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -50.995208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.995208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.995208 (E_RNA) where: Base-Base interactions energy: -10.873 where: short stacking energy: -6.335 Base-Backbone interact. energy: -0.014 local terms energy: -40.108167 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -6.393 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -53.806214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.806214 (E_RNA) where: Base-Base interactions energy: -14.353 where: short stacking energy: -12.653 Base-Backbone interact. energy: -0.028 local terms energy: -39.425029 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -45.361733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.361733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.361733 (E_RNA) where: Base-Base interactions energy: -6.915 where: short stacking energy: -6.650 Base-Backbone interact. energy: -0.138 local terms energy: -38.308658 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -6.252 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -41.444804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.444804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.444804 (E_RNA) where: Base-Base interactions energy: -11.433 where: short stacking energy: -7.391 Base-Backbone interact. energy: -1.777 local terms energy: -28.234734 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -2.629 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -40.729363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.729363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.729363 (E_RNA) where: Base-Base interactions energy: -12.606 where: short stacking energy: -12.214 Base-Backbone interact. energy: -0.024 local terms energy: -28.098795 where: bonds (distance) C4'-P energy: -6.833 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -2.057 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -41.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.041510 (E_RNA) where: Base-Base interactions energy: -11.941 where: short stacking energy: -9.603 Base-Backbone interact. energy: -0.044 local terms energy: -29.056906 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -2.092 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -42.829742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.829742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.829742 (E_RNA) where: Base-Base interactions energy: -10.525 where: short stacking energy: -10.525 Base-Backbone interact. energy: -0.006 local terms energy: -32.298231 where: bonds (distance) C4'-P energy: -5.047 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -4.595 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -8.002 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -37.180077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.180077 (E_RNA) where: Base-Base interactions energy: -6.839 where: short stacking energy: -6.839 Base-Backbone interact. energy: -0.037 local terms energy: -30.304521 where: bonds (distance) C4'-P energy: -6.848 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -50.873495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.873495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.873495 (E_RNA) where: Base-Base interactions energy: -16.928 where: short stacking energy: -10.566 Base-Backbone interact. energy: -0.207 local terms energy: -33.737724 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: 1.957 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -50.895108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.895108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.895108 (E_RNA) where: Base-Base interactions energy: -15.339 where: short stacking energy: -12.947 Base-Backbone interact. energy: -0.049 local terms energy: -35.506712 where: bonds (distance) C4'-P energy: -6.232 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -3.929 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -50.233340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.233340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.233340 (E_RNA) where: Base-Base interactions energy: -11.801 where: short stacking energy: -11.801 Base-Backbone interact. energy: -0.002 local terms energy: -38.431204 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -42.869978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.869978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.869978 (E_RNA) where: Base-Base interactions energy: -10.712 where: short stacking energy: -5.601 Base-Backbone interact. energy: -0.271 local terms energy: -31.886633 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -50.576932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.576932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.576932 (E_RNA) where: Base-Base interactions energy: -16.122 where: short stacking energy: -16.122 Base-Backbone interact. energy: -0.162 local terms energy: -34.292952 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -2.027 tors. eta vs tors. theta energy: -5.055 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: 474 Temperature: 1.150000 Total energy: -49.320647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.320647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.320647 (E_RNA) where: Base-Base interactions energy: -13.917 where: short stacking energy: -10.857 Base-Backbone interact. energy: -0.038 local terms energy: -35.365618 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -1.773 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -38.527542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.527542 (E_RNA) where: Base-Base interactions energy: -7.874 where: short stacking energy: -6.986 Base-Backbone interact. energy: -0.093 local terms energy: -30.560236 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -1.470 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -41.631250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.631250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.631250 (E_RNA) where: Base-Base interactions energy: -11.410 where: short stacking energy: -9.166 Base-Backbone interact. energy: -0.072 local terms energy: -30.149812 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -8.593 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -39.320170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.320170 (E_RNA) where: Base-Base interactions energy: -6.360 where: short stacking energy: -6.360 Base-Backbone interact. energy: -0.067 local terms energy: -32.892949 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -35.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.742928 (E_RNA) where: Base-Base interactions energy: -3.491 where: short stacking energy: -3.491 Base-Backbone interact. energy: 0.318 local terms energy: -32.569002 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -2.459 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -51.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.270136 (E_RNA) where: Base-Base interactions energy: -13.409 where: short stacking energy: -11.673 Base-Backbone interact. energy: -0.230 local terms energy: -37.631540 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -7.559 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -52.338082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.338082 (E_RNA) where: Base-Base interactions energy: -11.924 where: short stacking energy: -11.924 Base-Backbone interact. energy: -0.251 local terms energy: -40.163576 where: bonds (distance) C4'-P energy: -7.591 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -2.797 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -50.142005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.142005 (E_RNA) where: Base-Base interactions energy: -17.209 where: short stacking energy: -11.737 Base-Backbone interact. energy: -0.022 local terms energy: -32.910878 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -2.758 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -47.799185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.799185 (E_RNA) where: Base-Base interactions energy: -15.966 where: short stacking energy: -15.966 Base-Backbone interact. energy: -0.001 local terms energy: -31.831717 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -3.526 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -45.161455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.161455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.161455 (E_RNA) where: Base-Base interactions energy: -9.227 where: short stacking energy: -9.627 Base-Backbone interact. energy: 0.112 local terms energy: -36.047003 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -50.331817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.331817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.331817 (E_RNA) where: Base-Base interactions energy: -12.355 where: short stacking energy: -12.355 Base-Backbone interact. energy: -0.001 local terms energy: -37.975894 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -48.624902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.624902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.624902 (E_RNA) where: Base-Base interactions energy: -16.022 where: short stacking energy: -15.676 Base-Backbone interact. energy: -0.036 local terms energy: -32.567092 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -41.953101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.953101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.953101 (E_RNA) where: Base-Base interactions energy: -9.968 where: short stacking energy: -5.797 Base-Backbone interact. energy: -0.131 local terms energy: -31.854395 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -37.892370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.892370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.892370 (E_RNA) where: Base-Base interactions energy: -4.763 where: short stacking energy: -4.763 Base-Backbone interact. energy: 0.304 local terms energy: -33.433371 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -43.599688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.599688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.599688 (E_RNA) where: Base-Base interactions energy: -12.118 where: short stacking energy: -10.401 Base-Backbone interact. energy: -0.007 local terms energy: -31.475022 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -1.715 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -60.541793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.541793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.541793 (E_RNA) where: Base-Base interactions energy: -24.392 where: short stacking energy: -12.069 Base-Backbone interact. energy: -0.244 local terms energy: -35.905817 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -50.210856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.210856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.210856 (E_RNA) where: Base-Base interactions energy: -15.387 where: short stacking energy: -11.493 Base-Backbone interact. energy: -0.068 local terms energy: -34.756301 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -3.335 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -51.545477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.545477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.545477 (E_RNA) where: Base-Base interactions energy: -14.450 where: short stacking energy: -14.450 Base-Backbone interact. energy: -0.057 local terms energy: -37.038771 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -50.972912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.972912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.972912 (E_RNA) where: Base-Base interactions energy: -13.288 where: short stacking energy: -9.386 Base-Backbone interact. energy: -0.196 local terms energy: -37.488608 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -1.286 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: 476 Temperature: 1.100000 Total energy: -45.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.804505 (E_RNA) where: Base-Base interactions energy: -14.273 where: short stacking energy: -11.464 Base-Backbone interact. energy: -1.420 local terms energy: -30.111646 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -2.858 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -45.449050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.449050 (E_RNA) where: Base-Base interactions energy: -10.932 where: short stacking energy: -10.932 Base-Backbone interact. energy: -0.022 local terms energy: -34.494466 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -5.621 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -41.096094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.096094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.096094 (E_RNA) where: Base-Base interactions energy: -8.194 where: short stacking energy: -7.666 Base-Backbone interact. energy: -0.200 local terms energy: -32.702167 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -5.041 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -42.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.072737 (E_RNA) where: Base-Base interactions energy: -12.203 where: short stacking energy: -10.980 Base-Backbone interact. energy: 1.932 local terms energy: -31.802550 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -7.393 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -42.857729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.857729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.857729 (E_RNA) where: Base-Base interactions energy: -5.671 where: short stacking energy: -5.671 Base-Backbone interact. energy: -0.005 local terms energy: -37.181871 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -37.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.383916 (E_RNA) where: Base-Base interactions energy: -8.336 where: short stacking energy: -8.328 Base-Backbone interact. energy: -0.155 local terms energy: -28.892837 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -54.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.013049 (E_RNA) where: Base-Base interactions energy: -20.459 where: short stacking energy: -8.599 Base-Backbone interact. energy: -0.066 local terms energy: -33.488258 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -49.933666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.933666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.933666 (E_RNA) where: Base-Base interactions energy: -12.475 where: short stacking energy: -12.475 Base-Backbone interact. energy: -0.085 local terms energy: -37.374114 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -3.369 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -49.569314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.569314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.569314 (E_RNA) where: Base-Base interactions energy: -13.779 where: short stacking energy: -13.007 Base-Backbone interact. energy: -0.001 local terms energy: -35.789872 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -0.694 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -44.675475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.675475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.675475 (E_RNA) where: Base-Base interactions energy: -8.935 where: short stacking energy: -8.935 Base-Backbone interact. energy: 0.215 local terms energy: -35.955530 where: bonds (distance) C4'-P energy: -6.096 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -47.883555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.883555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.883555 (E_RNA) where: Base-Base interactions energy: -13.187 where: short stacking energy: -13.187 Base-Backbone interact. energy: -0.116 local terms energy: -34.581081 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -9.182 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -39.965445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.965445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.965445 (E_RNA) where: Base-Base interactions energy: -6.348 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.187 local terms energy: -33.430176 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -44.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.811017 (E_RNA) where: Base-Base interactions energy: -15.343 where: short stacking energy: -9.425 Base-Backbone interact. energy: -0.506 local terms energy: -28.961897 where: bonds (distance) C4'-P energy: -7.465 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -38.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.576175 (E_RNA) where: Base-Base interactions energy: -7.447 where: short stacking energy: -5.532 Base-Backbone interact. energy: -0.008 local terms energy: -31.121290 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -40.442585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.442585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.442585 (E_RNA) where: Base-Base interactions energy: -7.297 where: short stacking energy: -6.985 Base-Backbone interact. energy: -0.008 local terms energy: -33.137650 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -0.703 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -42.274435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.274435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.274435 (E_RNA) where: Base-Base interactions energy: -12.386 where: short stacking energy: -12.270 Base-Backbone interact. energy: -0.064 local terms energy: -29.824380 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: 1.768 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: 478 Temperature: 0.900000 Total energy: -47.281034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.281034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.281034 (E_RNA) where: Base-Base interactions energy: -11.324 where: short stacking energy: -11.474 Base-Backbone interact. energy: -0.309 local terms energy: -35.648433 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -53.479202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.479202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.479202 (E_RNA) where: Base-Base interactions energy: -16.275 where: short stacking energy: -15.138 Base-Backbone interact. energy: -0.451 local terms energy: -36.752915 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -2.503 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -52.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.918862 (E_RNA) where: Base-Base interactions energy: -14.196 where: short stacking energy: -14.196 Base-Backbone interact. energy: -0.001 local terms energy: -38.721872 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -46.417299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.417299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.417299 (E_RNA) where: Base-Base interactions energy: -11.804 where: short stacking energy: -11.804 Base-Backbone interact. energy: -0.046 local terms energy: -34.566833 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -47.140276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.140276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.140276 (E_RNA) where: Base-Base interactions energy: -12.870 where: short stacking energy: -11.249 Base-Backbone interact. energy: -0.026 local terms energy: -34.244407 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -6.127 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -45.695572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.695572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.695572 (E_RNA) where: Base-Base interactions energy: -13.056 where: short stacking energy: -13.056 Base-Backbone interact. energy: -0.039 local terms energy: -32.600782 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -42.637647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.637647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.637647 (E_RNA) where: Base-Base interactions energy: -11.464 where: short stacking energy: -9.077 Base-Backbone interact. energy: -0.026 local terms energy: -31.147767 where: bonds (distance) C4'-P energy: -7.052 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -38.888926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.888926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.888926 (E_RNA) where: Base-Base interactions energy: -6.447 where: short stacking energy: -6.447 Base-Backbone interact. energy: -0.098 local terms energy: -32.344271 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -40.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.503495 (E_RNA) where: Base-Base interactions energy: -6.020 where: short stacking energy: -6.020 Base-Backbone interact. energy: -0.045 local terms energy: -34.438850 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -41.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.403968 (E_RNA) where: Base-Base interactions energy: -7.305 where: short stacking energy: -3.535 Base-Backbone interact. energy: -0.528 local terms energy: -33.570809 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -53.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.506435 (E_RNA) where: Base-Base interactions energy: -15.189 where: short stacking energy: -15.189 Base-Backbone interact. energy: -0.024 local terms energy: -38.293475 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -54.999649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.999649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.999649 (E_RNA) where: Base-Base interactions energy: -18.149 where: short stacking energy: -17.223 Base-Backbone interact. energy: -0.134 local terms energy: -36.716224 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -7.653 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: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -50.310582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.310582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.310582 (E_RNA) where: Base-Base interactions energy: -11.360 where: short stacking energy: -7.543 Base-Backbone interact. energy: -0.676 local terms energy: -38.274523 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -54.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.668018 (E_RNA) where: Base-Base interactions energy: -15.707 where: short stacking energy: -15.707 Base-Backbone interact. energy: 0.224 local terms energy: -39.185369 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -47.514520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.514520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.514520 (E_RNA) where: Base-Base interactions energy: -14.112 where: short stacking energy: -14.129 Base-Backbone interact. energy: -0.091 local terms energy: -33.311520 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -4.289 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -42.561835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.561835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.561835 (E_RNA) where: Base-Base interactions energy: -16.774 where: short stacking energy: -11.908 Base-Backbone interact. energy: -0.019 local terms energy: -25.768795 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -5.786 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: 2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -46.181525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.181525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.181525 (E_RNA) where: Base-Base interactions energy: -15.898 where: short stacking energy: -15.254 Base-Backbone interact. energy: -0.220 local terms energy: -30.063103 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -37.731136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.731136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.731136 (E_RNA) where: Base-Base interactions energy: -7.074 where: short stacking energy: -5.955 Base-Backbone interact. energy: -0.406 local terms energy: -30.250954 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: 1.847 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -42.498719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.498719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.498719 (E_RNA) where: Base-Base interactions energy: -12.389 where: short stacking energy: -11.346 Base-Backbone interact. energy: -0.316 local terms energy: -29.794151 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -36.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.912569 (E_RNA) where: Base-Base interactions energy: -6.418 where: short stacking energy: -6.037 Base-Backbone interact. energy: -0.006 local terms energy: -30.489091 where: bonds (distance) C4'-P energy: -6.894 bonds (distance) P-C4' energy: -5.387 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -54.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.654250 (E_RNA) where: Base-Base interactions energy: -17.323 where: short stacking energy: -16.544 Base-Backbone interact. energy: -0.009 local terms energy: -37.321702 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -5.386 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -49.510423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.510423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.510423 (E_RNA) where: Base-Base interactions energy: -13.181 where: short stacking energy: -13.181 Base-Backbone interact. energy: -0.365 local terms energy: -35.964619 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -53.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.059843 (E_RNA) where: Base-Base interactions energy: -17.786 where: short stacking energy: -14.819 Base-Backbone interact. energy: -0.012 local terms energy: -35.261880 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -45.471127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.471127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.471127 (E_RNA) where: Base-Base interactions energy: -9.680 where: short stacking energy: -9.680 Base-Backbone interact. energy: -0.003 local terms energy: -35.788501 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -45.614530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.614530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.614530 (E_RNA) where: Base-Base interactions energy: -11.167 where: short stacking energy: -11.167 Base-Backbone interact. energy: -0.026 local terms energy: -34.420999 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -3.939 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -41.758709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.758709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.758709 (E_RNA) where: Base-Base interactions energy: -12.057 where: short stacking energy: -12.057 Base-Backbone interact. energy: -0.028 local terms energy: -29.672774 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -41.076788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.076788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.076788 (E_RNA) where: Base-Base interactions energy: -11.474 where: short stacking energy: -11.474 Base-Backbone interact. energy: -0.084 local terms energy: -29.518543 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -38.752177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.752177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.752177 (E_RNA) where: Base-Base interactions energy: -8.061 where: short stacking energy: -8.061 Base-Backbone interact. energy: 0.808 local terms energy: -31.498613 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -4.099 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -0.323 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: 480 Temperature: 1.300000 Total energy: -41.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.007186 (E_RNA) where: Base-Base interactions energy: -11.640 where: short stacking energy: -11.640 Base-Backbone interact. energy: -0.408 local terms energy: -28.959500 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -1.109 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -36.391798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.391798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.391798 (E_RNA) where: Base-Base interactions energy: -4.663 where: short stacking energy: -4.798 Base-Backbone interact. energy: -0.137 local terms energy: -31.591818 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -5.503 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -54.209758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.209758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.209758 (E_RNA) where: Base-Base interactions energy: -17.591 where: short stacking energy: -14.338 Base-Backbone interact. energy: -0.038 local terms energy: -36.580251 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -43.081419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.081419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.081419 (E_RNA) where: Base-Base interactions energy: -6.149 where: short stacking energy: -6.149 Base-Backbone interact. energy: -0.017 local terms energy: -36.915660 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -54.606094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.606094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.606094 (E_RNA) where: Base-Base interactions energy: -11.547 where: short stacking energy: -11.547 Base-Backbone interact. energy: -0.116 local terms energy: -42.943728 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -3.791 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -48.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.237163 (E_RNA) where: Base-Base interactions energy: -9.433 where: short stacking energy: -9.433 Base-Backbone interact. energy: -0.019 local terms energy: -38.785804 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -46.010998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.010998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.010998 (E_RNA) where: Base-Base interactions energy: -11.987 where: short stacking energy: -8.864 Base-Backbone interact. energy: -0.088 local terms energy: -33.935539 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -47.170017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.170017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.170017 (E_RNA) where: Base-Base interactions energy: -16.536 where: short stacking energy: -12.182 Base-Backbone interact. energy: -0.021 local terms energy: -30.612751 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -43.473866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.473866 (E_RNA) where: Base-Base interactions energy: -10.685 where: short stacking energy: -6.287 Base-Backbone interact. energy: -0.148 local terms energy: -32.640670 where: bonds (distance) C4'-P energy: -7.391 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -0.845 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -42.574254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.574254 (E_RNA) where: Base-Base interactions energy: -7.240 where: short stacking energy: -7.240 Base-Backbone interact. energy: -0.760 local terms energy: -34.574876 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -4.494 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -1.956 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -41.335639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.335639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.335639 (E_RNA) where: Base-Base interactions energy: -8.199 where: short stacking energy: -8.199 Base-Backbone interact. energy: -0.053 local terms energy: -33.084015 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -37.736313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.736313 (E_RNA) where: Base-Base interactions energy: -5.870 where: short stacking energy: -4.169 Base-Backbone interact. energy: -0.032 local terms energy: -31.833572 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -53.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.233334 (E_RNA) where: Base-Base interactions energy: -17.855 where: short stacking energy: -15.969 Base-Backbone interact. energy: -0.549 local terms energy: -34.829402 where: bonds (distance) C4'-P energy: -7.023 bonds (distance) P-C4' energy: -9.271 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -50.424158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.424158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.424158 (E_RNA) where: Base-Base interactions energy: -10.378 where: short stacking energy: -10.378 Base-Backbone interact. energy: 0.685 local terms energy: -40.731493 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -54.049648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.049648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.049648 (E_RNA) where: Base-Base interactions energy: -15.146 where: short stacking energy: -15.146 Base-Backbone interact. energy: -0.042 local terms energy: -38.861362 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -50.408819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.408819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.408819 (E_RNA) where: Base-Base interactions energy: -11.030 where: short stacking energy: -9.393 Base-Backbone interact. energy: -0.152 local terms energy: -39.226598 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -8.307 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -44.756893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.756893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.756893 (E_RNA) where: Base-Base interactions energy: -6.748 where: short stacking energy: -6.748 Base-Backbone interact. energy: -0.026 local terms energy: -37.983405 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -45.253331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.253331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.253331 (E_RNA) where: Base-Base interactions energy: -11.160 where: short stacking energy: -11.160 Base-Backbone interact. energy: -0.584 local terms energy: -33.509425 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -44.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.210303 (E_RNA) where: Base-Base interactions energy: -9.905 where: short stacking energy: -9.905 Base-Backbone interact. energy: 0.419 local terms energy: -34.724753 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -42.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.488130 (E_RNA) where: Base-Base interactions energy: -11.794 where: short stacking energy: -11.506 Base-Backbone interact. energy: -0.209 local terms energy: -30.484393 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -4.305 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -35.299030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.299030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.299030 (E_RNA) where: Base-Base interactions energy: -6.943 where: short stacking energy: -6.657 Base-Backbone interact. energy: -1.468 local terms energy: -26.887525 where: bonds (distance) C4'-P energy: -8.438 bonds (distance) P-C4' energy: -6.763 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -39.570474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.570474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.570474 (E_RNA) where: Base-Base interactions energy: -5.508 where: short stacking energy: -4.602 Base-Backbone interact. energy: -0.049 local terms energy: -34.014129 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -47.859163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.859163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.859163 (E_RNA) where: Base-Base interactions energy: -8.295 where: short stacking energy: -8.295 Base-Backbone interact. energy: -0.159 local terms energy: -39.405689 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -48.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.456625 (E_RNA) where: Base-Base interactions energy: -14.373 where: short stacking energy: -12.037 Base-Backbone interact. energy: -0.370 local terms energy: -33.714258 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -48.455764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.455764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.455764 (E_RNA) where: Base-Base interactions energy: -16.734 where: short stacking energy: -16.734 Base-Backbone interact. energy: -0.072 local terms energy: -31.649136 where: bonds (distance) C4'-P energy: -8.187 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -43.816340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.816340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.816340 (E_RNA) where: Base-Base interactions energy: -7.858 where: short stacking energy: -7.858 Base-Backbone interact. energy: -0.221 local terms energy: -35.737199 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -51.241603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.241603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.241603 (E_RNA) where: Base-Base interactions energy: -18.819 where: short stacking energy: -12.011 Base-Backbone interact. energy: -0.062 local terms energy: -32.359714 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -46.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.418640 (E_RNA) where: Base-Base interactions energy: -14.623 where: short stacking energy: -14.623 Base-Backbone interact. energy: -0.009 local terms energy: -31.786587 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -40.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.565401 (E_RNA) where: Base-Base interactions energy: -4.277 where: short stacking energy: -4.277 Base-Backbone interact. energy: -0.103 local terms energy: -36.185429 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -44.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.041209 (E_RNA) where: Base-Base interactions energy: -13.005 where: short stacking energy: -8.910 Base-Backbone interact. energy: -0.010 local terms energy: -31.026312 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -43.218362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.218362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.218362 (E_RNA) where: Base-Base interactions energy: -14.195 where: short stacking energy: -12.972 Base-Backbone interact. energy: 0.461 local terms energy: -29.484628 where: bonds (distance) C4'-P energy: -5.081 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -2.902 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -41.356080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.356080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.356080 (E_RNA) where: Base-Base interactions energy: -10.663 where: short stacking energy: -10.663 Base-Backbone interact. energy: -0.189 local terms energy: -30.504423 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -56.014325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.014325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.014325 (E_RNA) where: Base-Base interactions energy: -13.191 where: short stacking energy: -13.191 Base-Backbone interact. energy: -0.100 local terms energy: -42.723280 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -51.142700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.142700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.142700 (E_RNA) where: Base-Base interactions energy: -13.256 where: short stacking energy: -13.600 Base-Backbone interact. energy: -0.013 local terms energy: -37.873669 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -55.356326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.356326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.356326 (E_RNA) where: Base-Base interactions energy: -19.182 where: short stacking energy: -16.687 Base-Backbone interact. energy: -0.060 local terms energy: -36.114605 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -41.624794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.624794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.624794 (E_RNA) where: Base-Base interactions energy: -10.327 where: short stacking energy: -10.327 Base-Backbone interact. energy: -0.005 local terms energy: -31.293666 where: bonds (distance) C4'-P energy: -7.256 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -49.327124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.327124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.327124 (E_RNA) where: Base-Base interactions energy: -10.939 where: short stacking energy: -10.939 Base-Backbone interact. energy: -0.003 local terms energy: -38.384926 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -5.904 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -43.505768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.505768 (E_RNA) where: Base-Base interactions energy: -11.634 where: short stacking energy: -9.694 Base-Backbone interact. energy: -0.001 local terms energy: -31.871068 where: bonds (distance) C4'-P energy: -5.210 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -7.457 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -41.625631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.625631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.625631 (E_RNA) where: Base-Base interactions energy: -8.975 where: short stacking energy: -8.765 Base-Backbone interact. energy: -0.027 local terms energy: -32.623365 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -5.964 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -38.030447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.030447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.030447 (E_RNA) where: Base-Base interactions energy: -5.441 where: short stacking energy: -5.266 Base-Backbone interact. energy: -0.081 local terms energy: -32.508817 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -44.946391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.946391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.946391 (E_RNA) where: Base-Base interactions energy: -11.029 where: short stacking energy: -8.348 Base-Backbone interact. energy: 0.249 local terms energy: -34.166033 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -38.283859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.283859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.283859 (E_RNA) where: Base-Base interactions energy: -4.750 where: short stacking energy: -3.525 Base-Backbone interact. energy: -0.011 local terms energy: -33.523475 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -9.610 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -0.550 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -57.546261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.546261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.546261 (E_RNA) where: Base-Base interactions energy: -23.753 where: short stacking energy: -14.274 Base-Backbone interact. energy: -0.218 local terms energy: -33.574800 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -1.190 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -58.920318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.920318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.920318 (E_RNA) where: Base-Base interactions energy: -14.294 where: short stacking energy: -14.294 Base-Backbone interact. energy: -0.000 local terms energy: -44.626734 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -57.560506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.560506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.560506 (E_RNA) where: Base-Base interactions energy: -19.442 where: short stacking energy: -12.174 Base-Backbone interact. energy: -0.036 local terms energy: -38.082702 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -1.805 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -44.723997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.723997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.723997 (E_RNA) where: Base-Base interactions energy: -8.575 where: short stacking energy: -8.191 Base-Backbone interact. energy: -0.096 local terms energy: -36.052193 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -43.717440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.717440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.717440 (E_RNA) where: Base-Base interactions energy: -12.097 where: short stacking energy: -12.097 Base-Backbone interact. energy: -0.006 local terms energy: -31.614014 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -5.153 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -48.080469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.080469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.080469 (E_RNA) where: Base-Base interactions energy: -13.797 where: short stacking energy: -13.797 Base-Backbone interact. energy: -0.022 local terms energy: -34.261585 where: bonds (distance) C4'-P energy: -4.670 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -3.554 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -42.579294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.579294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.579294 (E_RNA) where: Base-Base interactions energy: -14.018 where: short stacking energy: -10.973 Base-Backbone interact. energy: -0.597 local terms energy: -27.963567 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -4.213 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -39.517413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.517413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.517413 (E_RNA) where: Base-Base interactions energy: -10.625 where: short stacking energy: -8.788 Base-Backbone interact. energy: -0.092 local terms energy: -28.800131 where: bonds (distance) C4'-P energy: -3.826 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -4.458 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -37.910283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.910283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.910283 (E_RNA) where: Base-Base interactions energy: -3.546 where: short stacking energy: -3.546 Base-Backbone interact. energy: -0.056 local terms energy: -34.309077 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -40.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.461852 (E_RNA) where: Base-Base interactions energy: -14.991 where: short stacking energy: -12.007 Base-Backbone interact. energy: -0.392 local terms energy: -25.078855 where: bonds (distance) C4'-P energy: -4.327 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -53.840500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.840500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.840500 (E_RNA) where: Base-Base interactions energy: -16.533 where: short stacking energy: -16.533 Base-Backbone interact. energy: -0.002 local terms energy: -37.305588 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -53.134696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.134696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.134696 (E_RNA) where: Base-Base interactions energy: -14.174 where: short stacking energy: -12.512 Base-Backbone interact. energy: -0.001 local terms energy: -38.959327 where: bonds (distance) C4'-P energy: -7.081 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -5.709 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -46.871643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.871643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.871643 (E_RNA) where: Base-Base interactions energy: -8.643 where: short stacking energy: -8.643 Base-Backbone interact. energy: -0.439 local terms energy: -37.789555 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -46.734910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.734910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.734910 (E_RNA) where: Base-Base interactions energy: -7.319 where: short stacking energy: -7.385 Base-Backbone interact. energy: -0.109 local terms energy: -39.307344 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -1.516 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -52.375892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.375892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.375892 (E_RNA) where: Base-Base interactions energy: -14.320 where: short stacking energy: -14.911 Base-Backbone interact. energy: -0.003 local terms energy: -38.053196 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -6.491 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -5.756 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -42.784071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.784071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.784071 (E_RNA) where: Base-Base interactions energy: -8.796 where: short stacking energy: -8.796 Base-Backbone interact. energy: -0.262 local terms energy: -33.725594 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -0.608 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: 486 Temperature: 1.200000 Total energy: -42.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.561491 (E_RNA) where: Base-Base interactions energy: -11.334 where: short stacking energy: -11.334 Base-Backbone interact. energy: -0.037 local terms energy: -31.189955 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -41.503750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.503750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.503750 (E_RNA) where: Base-Base interactions energy: -6.415 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.082 local terms energy: -35.007167 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -37.653267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.653267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.653267 (E_RNA) where: Base-Base interactions energy: -4.388 where: short stacking energy: -2.538 Base-Backbone interact. energy: -0.221 local terms energy: -33.044091 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -37.719814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.719814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.719814 (E_RNA) where: Base-Base interactions energy: -10.528 where: short stacking energy: -10.528 Base-Backbone interact. energy: -0.061 local terms energy: -27.131260 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -4.403 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -55.806260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.806260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.806260 (E_RNA) where: Base-Base interactions energy: -16.503 where: short stacking energy: -16.503 Base-Backbone interact. energy: -0.116 local terms energy: -39.187958 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -52.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.172701 (E_RNA) where: Base-Base interactions energy: -15.372 where: short stacking energy: -11.041 Base-Backbone interact. energy: -0.408 local terms energy: -36.392422 where: bonds (distance) C4'-P energy: -8.860 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -2.293 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -51.864997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.864997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.864997 (E_RNA) where: Base-Base interactions energy: -14.499 where: short stacking energy: -12.815 Base-Backbone interact. energy: -0.251 local terms energy: -37.115363 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -48.507128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.507128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.507128 (E_RNA) where: Base-Base interactions energy: -14.183 where: short stacking energy: -13.072 Base-Backbone interact. energy: 0.184 local terms energy: -34.508212 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -0.894 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: 487 Temperature: 1.100000 Total energy: -45.689933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.689933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.689933 (E_RNA) where: Base-Base interactions energy: -16.923 where: short stacking energy: -15.548 Base-Backbone interact. energy: -0.317 local terms energy: -28.449604 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -46.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.934804 (E_RNA) where: Base-Base interactions energy: -13.699 where: short stacking energy: -10.818 Base-Backbone interact. energy: -0.021 local terms energy: -33.214257 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -8.698 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -39.310949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.310949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.310949 (E_RNA) where: Base-Base interactions energy: -12.618 where: short stacking energy: -2.397 Base-Backbone interact. energy: -0.217 local terms energy: -26.476622 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -40.132793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.132793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.132793 (E_RNA) where: Base-Base interactions energy: -8.848 where: short stacking energy: -6.906 Base-Backbone interact. energy: -0.007 local terms energy: -31.278513 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -5.933 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -39.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.196994 (E_RNA) where: Base-Base interactions energy: -7.691 where: short stacking energy: -1.880 Base-Backbone interact. energy: -0.172 local terms energy: -31.333664 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -37.640423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.640423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.640423 (E_RNA) where: Base-Base interactions energy: -12.154 where: short stacking energy: -12.154 Base-Backbone interact. energy: -0.089 local terms energy: -25.397487 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: 1.922 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -54.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.129293 (E_RNA) where: Base-Base interactions energy: -13.280 where: short stacking energy: -13.280 Base-Backbone interact. energy: -0.086 local terms energy: -40.764064 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -54.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.466531 (E_RNA) where: Base-Base interactions energy: -16.059 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.017 local terms energy: -38.389917 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -48.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.093813 (E_RNA) where: Base-Base interactions energy: -11.945 where: short stacking energy: -11.945 Base-Backbone interact. energy: -0.005 local terms energy: -36.144112 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -6.468 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: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -41.388501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.388501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.388501 (E_RNA) where: Base-Base interactions energy: -10.531 where: short stacking energy: -10.531 Base-Backbone interact. energy: -0.145 local terms energy: -30.711726 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -8.232 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -3.579 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -49.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.030856 (E_RNA) where: Base-Base interactions energy: -14.162 where: short stacking energy: -14.162 Base-Backbone interact. energy: -0.168 local terms energy: -34.700206 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -42.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.204028 (E_RNA) where: Base-Base interactions energy: -9.670 where: short stacking energy: -3.135 Base-Backbone interact. energy: -0.570 local terms energy: -31.963736 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -1.879 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -41.360886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.360886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.360886 (E_RNA) where: Base-Base interactions energy: -7.448 where: short stacking energy: -7.448 Base-Backbone interact. energy: -0.125 local terms energy: -33.788043 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -47.036095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.036095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.036095 (E_RNA) where: Base-Base interactions energy: -10.447 where: short stacking energy: -10.124 Base-Backbone interact. energy: -0.027 local terms energy: -36.562346 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -5.079 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -36.156082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.156082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.156082 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -1.090 local terms energy: -28.226490 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -4.570 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -38.695333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.695333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.695333 (E_RNA) where: Base-Base interactions energy: -8.360 where: short stacking energy: -8.360 Base-Backbone interact. energy: -0.005 local terms energy: -30.330264 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -5.088 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -55.720673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.720673 (E_RNA) where: Base-Base interactions energy: -16.224 where: short stacking energy: -14.432 Base-Backbone interact. energy: -0.035 local terms energy: -39.461463 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -4.750 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -56.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.892352 (E_RNA) where: Base-Base interactions energy: -15.645 where: short stacking energy: -12.597 Base-Backbone interact. energy: -0.071 local terms energy: -41.175561 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -50.352748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.352748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.352748 (E_RNA) where: Base-Base interactions energy: -16.208 where: short stacking energy: -11.001 Base-Backbone interact. energy: -0.026 local terms energy: -34.118769 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -1.950 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -50.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.818965 (E_RNA) where: Base-Base interactions energy: -16.460 where: short stacking energy: -16.460 Base-Backbone interact. energy: -0.552 local terms energy: -33.806376 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -46.814882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.814882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.814882 (E_RNA) where: Base-Base interactions energy: -11.000 where: short stacking energy: -10.303 Base-Backbone interact. energy: -0.006 local terms energy: -35.808509 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -0.960 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -42.268335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.268335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.268335 (E_RNA) where: Base-Base interactions energy: -16.353 where: short stacking energy: -10.334 Base-Backbone interact. energy: -0.159 local terms energy: -25.756458 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: -4.669 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -43.192836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.192836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.192836 (E_RNA) where: Base-Base interactions energy: -11.646 where: short stacking energy: -11.746 Base-Backbone interact. energy: -1.186 local terms energy: -30.361604 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.983 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -40.869965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.869965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.869965 (E_RNA) where: Base-Base interactions energy: -12.478 where: short stacking energy: -12.478 Base-Backbone interact. energy: -0.106 local terms energy: -28.286828 where: bonds (distance) C4'-P energy: -4.108 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -3.503 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -41.551259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.551259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.551259 (E_RNA) where: Base-Base interactions energy: -7.807 where: short stacking energy: -8.007 Base-Backbone interact. energy: -0.055 local terms energy: -33.689723 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: 3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -42.686659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.686659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.686659 (E_RNA) where: Base-Base interactions energy: -3.817 where: short stacking energy: -3.879 Base-Backbone interact. energy: -0.000 local terms energy: -38.869221 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -55.753052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.753052 (E_RNA) where: Base-Base interactions energy: -18.957 where: short stacking energy: -15.785 Base-Backbone interact. energy: -0.101 local terms energy: -36.695129 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.988 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -57.644625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.644625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.644625 (E_RNA) where: Base-Base interactions energy: -20.287 where: short stacking energy: -16.423 Base-Backbone interact. energy: -0.410 local terms energy: -36.947488 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -45.255800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.255800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.255800 (E_RNA) where: Base-Base interactions energy: -8.474 where: short stacking energy: -8.474 Base-Backbone interact. energy: 0.057 local terms energy: -36.838955 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -52.762143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.762143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.762143 (E_RNA) where: Base-Base interactions energy: -14.405 where: short stacking energy: -14.405 Base-Backbone interact. energy: -0.000 local terms energy: -38.356475 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -6.534 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -43.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.870004 (E_RNA) where: Base-Base interactions energy: -11.503 where: short stacking energy: -11.503 Base-Backbone interact. energy: -0.001 local terms energy: -32.365553 where: bonds (distance) C4'-P energy: -4.397 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -5.861 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -46.223538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.223538 (E_RNA) where: Base-Base interactions energy: -11.151 where: short stacking energy: -11.151 Base-Backbone interact. energy: -0.009 local terms energy: -35.064327 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -40.612675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.612675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.612675 (E_RNA) where: Base-Base interactions energy: -11.210 where: short stacking energy: -11.210 Base-Backbone interact. energy: -0.083 local terms energy: -29.319527 where: bonds (distance) C4'-P energy: -4.291 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -3.405 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -37.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.688677 (E_RNA) where: Base-Base interactions energy: -10.861 where: short stacking energy: -10.861 Base-Backbone interact. energy: -0.002 local terms energy: -26.825335 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -2.864 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -38.913770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.913770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.913770 (E_RNA) where: Base-Base interactions energy: -7.393 where: short stacking energy: -6.131 Base-Backbone interact. energy: -1.079 local terms energy: -30.441754 where: bonds (distance) C4'-P energy: -8.402 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: 1.271 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -39.652335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.652335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.652335 (E_RNA) where: Base-Base interactions energy: -9.706 where: short stacking energy: -9.190 Base-Backbone interact. energy: -0.192 local terms energy: -29.753706 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 3.695 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: 491 Temperature: 0.900000 Total energy: -51.092037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.092037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.092037 (E_RNA) where: Base-Base interactions energy: -14.146 where: short stacking energy: -12.304 Base-Backbone interact. energy: -0.018 local terms energy: -36.927228 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -5.420 flat angles P-C4'-P energy: -6.675 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: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -50.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.990836 (E_RNA) where: Base-Base interactions energy: -12.737 where: short stacking energy: -12.737 Base-Backbone interact. energy: -0.010 local terms energy: -38.243820 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -47.745182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.745182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.745182 (E_RNA) where: Base-Base interactions energy: -13.034 where: short stacking energy: -8.835 Base-Backbone interact. energy: -0.004 local terms energy: -34.706487 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -8.505 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -46.163223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.163223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.163223 (E_RNA) where: Base-Base interactions energy: -8.780 where: short stacking energy: -7.420 Base-Backbone interact. energy: -0.046 local terms energy: -37.337009 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -47.288168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.288168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.288168 (E_RNA) where: Base-Base interactions energy: -9.932 where: short stacking energy: -7.743 Base-Backbone interact. energy: -1.617 local terms energy: -35.738431 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -52.353593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.353593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.353593 (E_RNA) where: Base-Base interactions energy: -13.495 where: short stacking energy: -13.495 Base-Backbone interact. energy: -0.000 local terms energy: -38.858268 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -6.773 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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -44.485516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.485516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.485516 (E_RNA) where: Base-Base interactions energy: -6.927 where: short stacking energy: -6.927 Base-Backbone interact. energy: -0.102 local terms energy: -37.456063 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -44.577770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.577770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.577770 (E_RNA) where: Base-Base interactions energy: -11.513 where: short stacking energy: -11.513 Base-Backbone interact. energy: -0.025 local terms energy: -33.039852 where: bonds (distance) C4'-P energy: -7.072 bonds (distance) P-C4' energy: -7.735 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -5.422 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -39.890334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.890334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.890334 (E_RNA) where: Base-Base interactions energy: -12.128 where: short stacking energy: -12.128 Base-Backbone interact. energy: -0.137 local terms energy: -27.624881 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -40.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.049854 (E_RNA) where: Base-Base interactions energy: -6.825 where: short stacking energy: -7.448 Base-Backbone interact. energy: 0.243 local terms energy: -33.468287 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -54.641695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.641695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.641695 (E_RNA) where: Base-Base interactions energy: -15.081 where: short stacking energy: -15.081 Base-Backbone interact. energy: -0.153 local terms energy: -39.407802 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -47.583477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.583477 (E_RNA) where: Base-Base interactions energy: -14.956 where: short stacking energy: -12.505 Base-Backbone interact. energy: -0.005 local terms energy: -32.622377 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: 0.023 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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -51.551041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.551041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.551041 (E_RNA) where: Base-Base interactions energy: -18.802 where: short stacking energy: -11.806 Base-Backbone interact. energy: -0.149 local terms energy: -32.599518 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: 0.032 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: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -45.219773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.219773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.219773 (E_RNA) where: Base-Base interactions energy: -13.695 where: short stacking energy: -11.040 Base-Backbone interact. energy: -0.196 local terms energy: -31.329330 where: bonds (distance) C4'-P energy: -3.491 bonds (distance) P-C4' energy: -8.381 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -46.857836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.857836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.857836 (E_RNA) where: Base-Base interactions energy: -14.519 where: short stacking energy: -12.753 Base-Backbone interact. energy: -0.032 local terms energy: -32.306733 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -0.582 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -45.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.299761 (E_RNA) where: Base-Base interactions energy: -10.897 where: short stacking energy: -10.897 Base-Backbone interact. energy: -0.021 local terms energy: -34.381200 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -3.235 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: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -45.793762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.793762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.793762 (E_RNA) where: Base-Base interactions energy: -8.233 where: short stacking energy: -8.233 Base-Backbone interact. energy: -0.003 local terms energy: -37.557928 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -5.019 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: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -41.369303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.369303 (E_RNA) where: Base-Base interactions energy: -8.454 where: short stacking energy: -6.421 Base-Backbone interact. energy: -1.642 local terms energy: -31.272602 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -3.808 flat angles P-C4'-P energy: -7.097 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -44.862080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.862080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.862080 (E_RNA) where: Base-Base interactions energy: -11.281 where: short stacking energy: -11.281 Base-Backbone interact. energy: -0.159 local terms energy: -33.422790 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -38.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.379637 (E_RNA) where: Base-Base interactions energy: -6.421 where: short stacking energy: -6.421 Base-Backbone interact. energy: -0.003 local terms energy: -31.955373 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -52.790643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.790643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.790643 (E_RNA) where: Base-Base interactions energy: -16.527 where: short stacking energy: -16.527 Base-Backbone interact. energy: -0.706 local terms energy: -35.557504 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -55.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.718588 (E_RNA) where: Base-Base interactions energy: -18.292 where: short stacking energy: -14.513 Base-Backbone interact. energy: -0.001 local terms energy: -37.425593 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -5.444 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -6.939 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -47.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.688415 (E_RNA) where: Base-Base interactions energy: -19.981 where: short stacking energy: -13.951 Base-Backbone interact. energy: -0.354 local terms energy: -27.353323 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -41.652317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.652317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.652317 (E_RNA) where: Base-Base interactions energy: -11.127 where: short stacking energy: -9.159 Base-Backbone interact. energy: -0.130 local terms energy: -30.395070 where: bonds (distance) C4'-P energy: -5.300 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -46.249507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.249507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.249507 (E_RNA) where: Base-Base interactions energy: -12.683 where: short stacking energy: -12.683 Base-Backbone interact. energy: -0.070 local terms energy: -33.497090 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -42.281579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.281579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.281579 (E_RNA) where: Base-Base interactions energy: -8.433 where: short stacking energy: -7.948 Base-Backbone interact. energy: -0.194 local terms energy: -33.654343 where: bonds (distance) C4'-P energy: -7.247 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -46.179870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.179870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.179870 (E_RNA) where: Base-Base interactions energy: -13.753 where: short stacking energy: -13.749 Base-Backbone interact. energy: -0.062 local terms energy: -32.365131 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -8.138 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -0.447 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -40.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.343960 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.142 local terms energy: -29.899042 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -6.461 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -38.540871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.540871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.540871 (E_RNA) where: Base-Base interactions energy: -6.424 where: short stacking energy: -3.134 Base-Backbone interact. energy: -0.002 local terms energy: -32.115361 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -41.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.898141 (E_RNA) where: Base-Base interactions energy: -8.598 where: short stacking energy: -8.598 Base-Backbone interact. energy: -0.023 local terms energy: -33.276707 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -50.817462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.817462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.817462 (E_RNA) where: Base-Base interactions energy: -12.881 where: short stacking energy: -12.881 Base-Backbone interact. energy: -0.001 local terms energy: -37.935129 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -55.544223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.544223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.544223 (E_RNA) where: Base-Base interactions energy: -17.205 where: short stacking energy: -15.000 Base-Backbone interact. energy: -0.003 local terms energy: -38.336981 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -7.618 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -47.252206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.252206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.252206 (E_RNA) where: Base-Base interactions energy: -11.431 where: short stacking energy: -8.959 Base-Backbone interact. energy: -0.027 local terms energy: -35.793732 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -44.831187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.831187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.831187 (E_RNA) where: Base-Base interactions energy: -9.052 where: short stacking energy: -9.052 Base-Backbone interact. energy: -0.128 local terms energy: -35.650937 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -9.892 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -47.046331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.046331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.046331 (E_RNA) where: Base-Base interactions energy: -8.088 where: short stacking energy: -8.088 Base-Backbone interact. energy: -0.190 local terms energy: -38.768339 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.083 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: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -43.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.933993 (E_RNA) where: Base-Base interactions energy: -11.262 where: short stacking energy: -11.262 Base-Backbone interact. energy: -0.055 local terms energy: -32.616436 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -36.118089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.118089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.118089 (E_RNA) where: Base-Base interactions energy: -6.644 where: short stacking energy: -6.094 Base-Backbone interact. energy: -0.091 local terms energy: -29.383220 where: bonds (distance) C4'-P energy: -6.161 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -39.857528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.857528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.857528 (E_RNA) where: Base-Base interactions energy: -8.724 where: short stacking energy: -8.724 Base-Backbone interact. energy: -0.362 local terms energy: -30.772152 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -35.590449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.590449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.590449 (E_RNA) where: Base-Base interactions energy: -3.509 where: short stacking energy: -3.495 Base-Backbone interact. energy: -0.081 local terms energy: -31.999764 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -5.063 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -37.640321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.640321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.640321 (E_RNA) where: Base-Base interactions energy: -9.822 where: short stacking energy: -9.822 Base-Backbone interact. energy: -0.200 local terms energy: -27.618889 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -7.958 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: 1.920 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -51.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.158896 (E_RNA) where: Base-Base interactions energy: -14.993 where: short stacking energy: -12.077 Base-Backbone interact. energy: -0.040 local terms energy: -36.125944 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -5.755 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -3.863 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -60.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.467942 (E_RNA) where: Base-Base interactions energy: -20.186 where: short stacking energy: -15.579 Base-Backbone interact. energy: -0.073 local terms energy: -40.209090 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -51.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.419050 (E_RNA) where: Base-Base interactions energy: -14.485 where: short stacking energy: -14.485 Base-Backbone interact. energy: -0.007 local terms energy: -36.926550 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -48.200806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.200806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.200806 (E_RNA) where: Base-Base interactions energy: -11.856 where: short stacking energy: -11.856 Base-Backbone interact. energy: -1.441 local terms energy: -34.903528 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -42.793048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.793048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.793048 (E_RNA) where: Base-Base interactions energy: -13.464 where: short stacking energy: -10.683 Base-Backbone interact. energy: 1.487 local terms energy: -30.816899 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -41.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.302330 (E_RNA) where: Base-Base interactions energy: -6.597 where: short stacking energy: -6.597 Base-Backbone interact. energy: -0.002 local terms energy: -34.702693 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -41.382347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.382347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.382347 (E_RNA) where: Base-Base interactions energy: -8.788 where: short stacking energy: -6.871 Base-Backbone interact. energy: -0.096 local terms energy: -32.497958 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -8.110 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -40.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.957581 (E_RNA) where: Base-Base interactions energy: -10.236 where: short stacking energy: -10.236 Base-Backbone interact. energy: 0.197 local terms energy: -30.919344 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -2.681 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -37.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.056962 (E_RNA) where: Base-Base interactions energy: -4.253 where: short stacking energy: -4.253 Base-Backbone interact. energy: -0.061 local terms energy: -32.742576 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -6.336 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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -37.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.173309 (E_RNA) where: Base-Base interactions energy: -6.862 where: short stacking energy: -6.862 Base-Backbone interact. energy: 1.099 local terms energy: -31.409762 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -60.310059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.310059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.310059 (E_RNA) where: Base-Base interactions energy: -20.936 where: short stacking energy: -15.779 Base-Backbone interact. energy: -0.017 local terms energy: -39.357674 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -45.938175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.938175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.938175 (E_RNA) where: Base-Base interactions energy: -9.116 where: short stacking energy: -4.767 Base-Backbone interact. energy: -0.062 local terms energy: -36.760524 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: 0.756 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -49.118070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.118070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.118070 (E_RNA) where: Base-Base interactions energy: -11.740 where: short stacking energy: -11.740 Base-Backbone interact. energy: -0.004 local terms energy: -37.374540 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -9.283 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -47.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.636006 (E_RNA) where: Base-Base interactions energy: -12.125 where: short stacking energy: -12.125 Base-Backbone interact. energy: 1.734 local terms energy: -37.245061 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -5.157 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -5.902 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -47.131426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.131426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.131426 (E_RNA) where: Base-Base interactions energy: -11.083 where: short stacking energy: -11.083 Base-Backbone interact. energy: -0.003 local terms energy: -36.044965 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -5.289 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -41.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.062545 (E_RNA) where: Base-Base interactions energy: -5.954 where: short stacking energy: -5.954 Base-Backbone interact. energy: -0.024 local terms energy: -35.084010 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -44.734688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.734688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.734688 (E_RNA) where: Base-Base interactions energy: -12.166 where: short stacking energy: -10.289 Base-Backbone interact. energy: -0.192 local terms energy: -32.376360 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -38.633815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.633815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.633815 (E_RNA) where: Base-Base interactions energy: -12.498 where: short stacking energy: -12.498 Base-Backbone interact. energy: -0.002 local terms energy: -26.133510 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -6.406 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -46.773408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.773408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.773408 (E_RNA) where: Base-Base interactions energy: -13.616 where: short stacking energy: -13.616 Base-Backbone interact. energy: -0.011 local terms energy: -33.147131 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -8.717 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -42.492486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.492486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.492486 (E_RNA) where: Base-Base interactions energy: -10.127 where: short stacking energy: -10.127 Base-Backbone interact. energy: -0.034 local terms energy: -32.331123 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -7.110 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -52.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.553177 (E_RNA) where: Base-Base interactions energy: -16.288 where: short stacking energy: -16.788 Base-Backbone interact. energy: -0.086 local terms energy: -36.179766 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -7.101 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -57.743719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.743719 (E_RNA) where: Base-Base interactions energy: -18.853 where: short stacking energy: -16.045 Base-Backbone interact. energy: -0.162 local terms energy: -38.729142 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -44.335175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.335175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.335175 (E_RNA) where: Base-Base interactions energy: -13.183 where: short stacking energy: -13.183 Base-Backbone interact. energy: -0.243 local terms energy: -30.909176 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -46.673280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.673280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.673280 (E_RNA) where: Base-Base interactions energy: -8.289 where: short stacking energy: -8.289 Base-Backbone interact. energy: -0.057 local terms energy: -38.326470 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -8.935 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -47.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.787613 (E_RNA) where: Base-Base interactions energy: -16.595 where: short stacking energy: -8.785 Base-Backbone interact. energy: -0.003 local terms energy: -31.189340 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: 2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -43.296048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.296048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.296048 (E_RNA) where: Base-Base interactions energy: -11.968 where: short stacking energy: -11.968 Base-Backbone interact. energy: -0.074 local terms energy: -31.254551 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -9.245 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -46.342654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.342654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.342654 (E_RNA) where: Base-Base interactions energy: -8.563 where: short stacking energy: -8.563 Base-Backbone interact. energy: 0.612 local terms energy: -38.392110 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -1.784 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -37.965958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.965958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.965958 (E_RNA) where: Base-Base interactions energy: -8.774 where: short stacking energy: -8.774 Base-Backbone interact. energy: -0.003 local terms energy: -29.188341 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -6.635 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -38.885874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.885874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.885874 (E_RNA) where: Base-Base interactions energy: -9.729 where: short stacking energy: -9.729 Base-Backbone interact. energy: -0.001 local terms energy: -29.156682 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: 1.046 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -37.516017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.516017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.516017 (E_RNA) where: Base-Base interactions energy: -9.066 where: short stacking energy: -9.066 Base-Backbone interact. energy: -0.720 local terms energy: -27.729093 where: bonds (distance) C4'-P energy: -6.815 bonds (distance) P-C4' energy: -3.921 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -52.950534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.950534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.950534 (E_RNA) where: Base-Base interactions energy: -18.612 where: short stacking energy: -16.072 Base-Backbone interact. energy: -0.158 local terms energy: -34.180933 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -48.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.334203 (E_RNA) where: Base-Base interactions energy: -12.317 where: short stacking energy: -11.493 Base-Backbone interact. energy: -0.869 local terms energy: -35.148373 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -6.474 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -47.558729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.558729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.558729 (E_RNA) where: Base-Base interactions energy: -12.836 where: short stacking energy: -12.836 Base-Backbone interact. energy: -0.075 local terms energy: -34.647240 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -48.070394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.070394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.070394 (E_RNA) where: Base-Base interactions energy: -18.029 where: short stacking energy: -9.589 Base-Backbone interact. energy: -0.187 local terms energy: -29.854156 where: bonds (distance) C4'-P energy: -6.377 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -50.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.510095 (E_RNA) where: Base-Base interactions energy: -12.324 where: short stacking energy: -12.324 Base-Backbone interact. energy: -0.002 local terms energy: -38.184432 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -42.764277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.764277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.764277 (E_RNA) where: Base-Base interactions energy: -12.859 where: short stacking energy: -10.348 Base-Backbone interact. energy: -0.246 local terms energy: -29.660051 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -48.039672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.039672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.039672 (E_RNA) where: Base-Base interactions energy: -15.513 where: short stacking energy: -12.815 Base-Backbone interact. energy: -0.090 local terms energy: -32.436676 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -39.274391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.274391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.274391 (E_RNA) where: Base-Base interactions energy: -6.975 where: short stacking energy: -6.975 Base-Backbone interact. energy: 0.047 local terms energy: -32.346171 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -44.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.603820 (E_RNA) where: Base-Base interactions energy: -16.058 where: short stacking energy: -11.438 Base-Backbone interact. energy: -0.076 local terms energy: -28.470615 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -4.902 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -40.315355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.315355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.315355 (E_RNA) where: Base-Base interactions energy: -13.677 where: short stacking energy: -8.030 Base-Backbone interact. energy: 1.105 local terms energy: -27.743332 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: 0.201 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: 499 Temperature: 0.900000 Total energy: -55.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.941554 (E_RNA) where: Base-Base interactions energy: -17.848 where: short stacking energy: -14.407 Base-Backbone interact. energy: -0.000 local terms energy: -38.092979 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -47.457883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.457883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.457883 (E_RNA) where: Base-Base interactions energy: -10.257 where: short stacking energy: -10.257 Base-Backbone interact. energy: -0.309 local terms energy: -36.891565 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -6.327 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -45.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.287321 (E_RNA) where: Base-Base interactions energy: -17.993 where: short stacking energy: -12.358 Base-Backbone interact. energy: -0.054 local terms energy: -27.240064 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -7.697 flat angles C4'-P-C4' energy: -5.957 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 1.664 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: 499 Temperature: 1.050000 Total energy: -49.076344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.076344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.076344 (E_RNA) where: Base-Base interactions energy: -17.038 where: short stacking energy: -17.038 Base-Backbone interact. energy: -0.100 local terms energy: -31.938465 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -5.766 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -44.088701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.088701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.088701 (E_RNA) where: Base-Base interactions energy: -14.261 where: short stacking energy: -11.922 Base-Backbone interact. energy: -0.010 local terms energy: -29.817461 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: 0.113 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -41.133066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.133066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.133066 (E_RNA) where: Base-Base interactions energy: -7.128 where: short stacking energy: -5.216 Base-Backbone interact. energy: -0.129 local terms energy: -33.876060 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -39.963533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.963533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.963533 (E_RNA) where: Base-Base interactions energy: -6.470 where: short stacking energy: -6.514 Base-Backbone interact. energy: -0.749 local terms energy: -32.744597 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -38.320481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.320481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.320481 (E_RNA) where: Base-Base interactions energy: -6.136 where: short stacking energy: -6.136 Base-Backbone interact. energy: -0.225 local terms energy: -31.958788 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -41.484905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.484905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.484905 (E_RNA) where: Base-Base interactions energy: -10.128 where: short stacking energy: -7.496 Base-Backbone interact. energy: -0.088 local terms energy: -31.269201 where: bonds (distance) C4'-P energy: -8.968 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -39.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.203135 (E_RNA) where: Base-Base interactions energy: -6.939 where: short stacking energy: -7.155 Base-Backbone interact. energy: -0.038 local terms energy: -32.226289 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -45.986802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.986802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.986802 (E_RNA) where: Base-Base interactions energy: -12.784 where: short stacking energy: -11.517 Base-Backbone interact. energy: -1.507 local terms energy: -31.695579 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -52.341366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.341366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.341366 (E_RNA) where: Base-Base interactions energy: -11.623 where: short stacking energy: -11.623 Base-Backbone interact. energy: -0.492 local terms energy: -40.226337 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -49.966223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.966223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.966223 (E_RNA) where: Base-Base interactions energy: -17.567 where: short stacking energy: -17.567 Base-Backbone interact. energy: -0.001 local terms energy: -32.398065 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -49.299956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.299956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.299956 (E_RNA) where: Base-Base interactions energy: -15.706 where: short stacking energy: -13.593 Base-Backbone interact. energy: -0.079 local terms energy: -33.514339 where: bonds (distance) C4'-P energy: -6.282 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -46.897195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.897195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.897195 (E_RNA) where: Base-Base interactions energy: -9.418 where: short stacking energy: -9.418 Base-Backbone interact. energy: -0.004 local terms energy: -37.475473 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -43.078056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.078056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.078056 (E_RNA) where: Base-Base interactions energy: -7.714 where: short stacking energy: -7.714 Base-Backbone interact. energy: -0.008 local terms energy: -35.355169 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -44.033596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.033596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.033596 (E_RNA) where: Base-Base interactions energy: -10.351 where: short stacking energy: -7.785 Base-Backbone interact. energy: -0.258 local terms energy: -33.423766 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -37.933851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.933851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.933851 (E_RNA) where: Base-Base interactions energy: -9.517 where: short stacking energy: -9.517 Base-Backbone interact. energy: 0.503 local terms energy: -28.919686 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -5.249 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -42.297319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.297319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.297319 (E_RNA) where: Base-Base interactions energy: -9.256 where: short stacking energy: -8.531 Base-Backbone interact. energy: -0.066 local terms energy: -32.975566 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -48.132652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.132652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.132652 (E_RNA) where: Base-Base interactions energy: -15.319 where: short stacking energy: -7.916 Base-Backbone interact. energy: -0.291 local terms energy: -32.522426 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -52.058490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.058490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.058490 (E_RNA) where: Base-Base interactions energy: -16.242 where: short stacking energy: -16.242 Base-Backbone interact. energy: -0.020 local terms energy: -35.795981 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -6.776 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -52.848731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.848731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.848731 (E_RNA) where: Base-Base interactions energy: -18.751 where: short stacking energy: -15.112 Base-Backbone interact. energy: -0.034 local terms energy: -34.063965 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -49.477477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.477477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.477477 (E_RNA) where: Base-Base interactions energy: -11.623 where: short stacking energy: -11.623 Base-Backbone interact. energy: -0.373 local terms energy: -37.480962 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -7.204 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: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -46.704870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.704870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.704870 (E_RNA) where: Base-Base interactions energy: -10.305 where: short stacking energy: -10.305 Base-Backbone interact. energy: -0.086 local terms energy: -36.313394 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -48.555718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.555718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.555718 (E_RNA) where: Base-Base interactions energy: -12.597 where: short stacking energy: -8.875 Base-Backbone interact. energy: -0.482 local terms energy: -35.476512 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -42.725238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.725238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.725238 (E_RNA) where: Base-Base interactions energy: -11.261 where: short stacking energy: -7.816 Base-Backbone interact. energy: -0.061 local terms energy: -31.403070 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -43.148145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.148145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.148145 (E_RNA) where: Base-Base interactions energy: -14.139 where: short stacking energy: -9.727 Base-Backbone interact. energy: -0.179 local terms energy: -28.829943 where: bonds (distance) C4'-P energy: -4.556 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -4.574 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: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -38.204110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.204110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.204110 (E_RNA) where: Base-Base interactions energy: -3.985 where: short stacking energy: -3.985 Base-Backbone interact. energy: -0.014 local terms energy: -34.204680 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -38.661095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.661095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.661095 (E_RNA) where: Base-Base interactions energy: -9.169 where: short stacking energy: -8.279 Base-Backbone interact. energy: -0.115 local terms energy: -29.376948 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -7.944 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -37.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.965216 (E_RNA) where: Base-Base interactions energy: -8.251 where: short stacking energy: -6.362 Base-Backbone interact. energy: -0.863 local terms energy: -28.851497 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: 0.570 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15711961 moves confirmed later: 20169013 all moves confirmed: 35880974 percent of confirmed moves: 4.485122 current total energy: -30.695293 recalc. total energy: -30.695293 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15589083 moves confirmed later: 20017386 all moves confirmed: 35606469 percent of confirmed moves: 4.450809 current total energy: -29.290112 recalc. total energy: -29.290112 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15390991 moves confirmed later: 19787391 all moves confirmed: 35178382 percent of confirmed moves: 4.397298 current total energy: -40.129699 recalc. total energy: -40.129699 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15683923 moves confirmed later: 20139592 all moves confirmed: 35823515 percent of confirmed moves: 4.477939 current total energy: -10.427083 recalc. total energy: -10.427083 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15638775 moves confirmed later: 20101069 all moves confirmed: 35739844 percent of confirmed moves: 4.467480 current total energy: -34.211396 recalc. total energy: -34.211396 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15682393 moves confirmed later: 20118106 all moves confirmed: 35800499 percent of confirmed moves: 4.475062 current total energy: -14.591928 recalc. total energy: -14.591928 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15587531 moves confirmed later: 20009668 all moves confirmed: 35597199 percent of confirmed moves: 4.449650 current total energy: -12.538671 recalc. total energy: -12.538671 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15637847 moves confirmed later: 20072752 all moves confirmed: 35710599 percent of confirmed moves: 4.463825 current total energy: -25.181096 recalc. total energy: -25.181096 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15597943 moves confirmed later: 20039311 all moves confirmed: 35637254 percent of confirmed moves: 4.454657 current total energy: -21.176583 recalc. total energy: -21.176583 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15531140 moves confirmed later: 19946098 all moves confirmed: 35477238 percent of confirmed moves: 4.434655 current total energy: -3.201604 recalc. total energy: -3.201604 out arg RESULTS//1/4bs2_rna-5d9ca323_01 Time of doing 8000000 iterations: 1078.297 seconds